FMO DATABASE

FMODB ID: 66Y7Z

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	591
LigandCharge	MG=2,OCS=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3362356.408536
FMO2-HF: Nuclear repulsion	3261016.138641
FMO2-HF: Total energy	-101340.269895
FMO2-MP2: Total energy	-101619.867707

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.
-40.967	-60.085	54.443	-20.598	-14.727	0.023

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 : 0.079 / q_NPA : 0.079

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	-0.004	0.008	2.800	6.769	8.675	2.573	-1.182	-3.298	-0.003
4	A	9	ARG	1	0.924	0.952	3.291	-14.309	-13.042	0.028	-0.590	-0.704	0.004
22	A	27	GLU	-1	-0.796	-0.874	3.975	0.275	0.618	-0.001	-0.100	-0.242	-0.001
175	A	2001	HOH	0	-0.023	-0.043	1.583	-11.784	-27.208	27.785	-9.202	-3.158	0.027
176	A	2002	HOH	0	-0.014	-0.016	2.280	-4.919	-5.332	3.117	-1.091	-1.612	-0.015
177	A	2003	HOH	0	-0.012	-0.013	1.652	-7.463	-17.431	18.302	-5.766	-2.568	0.037
178	A	2004	HOH	0	0.000	-0.003	2.713	-0.059	1.110	0.423	-0.655	-0.937	-0.007
179	A	2005	HOH	0	-0.012	-0.012	2.341	-3.709	-3.251	2.024	-1.168	-1.314	-0.012
180	A	2006	HOH	0	0.029	0.019	2.914	-2.138	-1.189	0.190	-0.592	-0.547	-0.006
182	A	2008	HOH	0	0.017	0.011	4.937	-0.674	-0.642	-0.001	-0.001	-0.030	0.000
187	A	2013	HOH	0	0.014	0.004	5.061	0.410	0.427	-0.001	0.000	-0.017	0.000
252	A	2081	HOH	0	-0.029	-0.033	3.337	-1.552	-1.184	0.005	-0.204	-0.170	-0.001
263	A	2092	HOH	0	0.048	0.035	3.763	-0.360	-0.242	0.000	-0.043	-0.075	0.000
591	A	2432	HOH	0	0.020	0.014	4.591	1.189	1.249	-0.001	-0.004	-0.055	0.000
5	A	10	CYS	0	-0.051	-0.014	6.118	-0.978	-0.978	0.000	0.000	0.000	0.000
6	A	11	PHE	0	-0.018	-0.002	9.871	0.134	0.134	0.000	0.000	0.000	0.000
7	A	12	PHE	0	0.001	-0.004	12.753	-0.190	-0.190	0.000	0.000	0.000	0.000
8	A	13	ASP	-1	-0.736	-0.817	16.473	1.004	1.004	0.000	0.000	0.000	0.000
9	A	14	ILE	0	0.003	-0.001	19.039	-0.063	-0.063	0.000	0.000	0.000	0.000
10	A	15	ALA	0	0.022	0.019	21.920	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	16	ILE	0	0.018	0.009	25.639	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	17	ASN	0	0.019	0.011	28.370	-0.011	-0.011	0.000	0.000	0.000	0.000
13	A	18	ASN	0	0.051	0.052	29.586	0.004	0.004	0.000	0.000	0.000	0.000
14	A	19	GLN	0	0.025	0.048	29.111	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	20	PRO	0	-0.029	-0.005	24.515	0.013	0.013	0.000	0.000	0.000	0.000
16	A	21	ALA	0	0.023	0.024	23.646	-0.021	-0.021	0.000	0.000	0.000	0.000
17	A	22	GLY	0	0.035	0.013	20.688	0.004	0.004	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.786	0.867	13.344	-1.324	-1.324	0.000	0.000	0.000	0.000
19	A	24	VAL	0	-0.031	-0.009	14.435	0.003	0.003	0.000	0.000	0.000	0.000
20	A	25	VAL	0	0.006	0.008	8.711	0.070	0.070	0.000	0.000	0.000	0.000
21	A	26	PHE	0	0.006	-0.005	10.126	-0.270	-0.270	0.000	0.000	0.000	0.000
23	A	28	LEU	0	-0.017	-0.025	6.711	-0.918	-0.918	0.000	0.000	0.000	0.000
24	A	29	PHE	0	0.011	-0.003	6.819	-0.291	-0.291	0.000	0.000	0.000	0.000
25	A	30	SER	0	0.054	-0.010	5.605	-0.166	-0.166	0.000	0.000	0.000	0.000
26	A	31	ASP	-1	-0.782	-0.846	6.874	-0.810	-0.810	0.000	0.000	0.000	0.000
27	A	32	VAL	0	0.029	0.041	8.527	0.044	0.044	0.000	0.000	0.000	0.000
28	A	33	CYS	0	-0.022	0.005	11.640	0.029	0.029	0.000	0.000	0.000	0.000
29	A	34	PRO	0	0.066	0.051	9.988	0.066	0.066	0.000	0.000	0.000	0.000
30	A	35	LYS	1	0.875	0.934	11.380	0.119	0.119	0.000	0.000	0.000	0.000
31	A	36	THR	0	-0.004	-0.024	14.606	0.058	0.058	0.000	0.000	0.000	0.000
32	A	37	CYS	0	-0.039	0.006	10.417	0.114	0.114	0.000	0.000	0.000	0.000
33	A	38	GLU	-1	-0.665	-0.761	11.173	-0.139	-0.139	0.000	0.000	0.000	0.000
34	A	39	ASN	0	-0.013	-0.026	12.735	0.053	0.053	0.000	0.000	0.000	0.000
35	A	40	PHE	0	0.034	0.016	12.654	0.036	0.036	0.000	0.000	0.000	0.000
36	A	41	ARG	1	0.792	0.854	9.371	-0.029	-0.029	0.000	0.000	0.000	0.000
37	A	42	CYS	0	-0.032	-0.002	12.788	0.033	0.033	0.000	0.000	0.000	0.000
38	A	43	LEU	0	-0.024	0.021	15.634	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	44	CYS	0	-0.021	0.002	13.836	0.051	0.051	0.000	0.000	0.000	0.000
40	A	45	THR	0	-0.006	-0.022	13.233	0.008	0.008	0.000	0.000	0.000	0.000
41	A	46	GLY	0	0.050	0.059	16.170	-0.038	-0.038	0.000	0.000	0.000	0.000
42	A	47	GLU	-1	-0.695	-0.775	14.535	0.051	0.051	0.000	0.000	0.000	0.000
43	A	48	LYS	1	0.836	0.927	16.572	0.046	0.046	0.000	0.000	0.000	0.000
44	A	49	GLY	0	0.048	0.058	20.886	-0.023	-0.023	0.000	0.000	0.000	0.000
45	A	50	THR	0	0.031	0.031	24.081	0.032	0.032	0.000	0.000	0.000	0.000
46	A	51	GLY	0	-0.011	0.013	26.355	-0.019	-0.019	0.000	0.000	0.000	0.000
47	A	52	LYS	1	0.802	0.888	24.959	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	53	SER	0	-0.049	-0.003	29.273	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	54	THR	0	0.014	0.007	28.840	0.003	0.003	0.000	0.000	0.000	0.000
50	A	55	GLN	0	-0.088	-0.043	30.884	0.007	0.007	0.000	0.000	0.000	0.000
51	A	56	LYS	1	0.918	0.995	29.121	-0.141	-0.141	0.000	0.000	0.000	0.000
52	A	57	PRO	0	-0.003	0.024	25.470	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	58	LEU	0	-0.028	0.009	21.799	0.017	0.017	0.000	0.000	0.000	0.000
54	A	59	HIS	0	0.008	0.015	19.298	-0.029	-0.029	0.000	0.000	0.000	0.000
55	A	60	TYR	0	-0.001	-0.013	16.881	-0.019	-0.019	0.000	0.000	0.000	0.000
56	A	61	LYS	1	0.905	0.973	21.038	-0.377	-0.377	0.000	0.000	0.000	0.000
57	A	62	SER	0	0.012	0.010	22.289	-0.045	-0.045	0.000	0.000	0.000	0.000
58	A	63	OCS	-1	-0.852	-0.871	23.068	0.268	0.268	0.000	0.000	0.000	0.000
59	A	64	LEU	0	0.001	0.011	24.634	0.030	0.030	0.000	0.000	0.000	0.000
60	A	65	PHE	0	0.022	-0.004	19.595	0.006	0.006	0.000	0.000	0.000	0.000
61	A	66	HIS	0	0.014	0.033	25.537	0.002	0.002	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.893	0.966	27.523	-0.190	-0.190	0.000	0.000	0.000	0.000
63	A	68	VAL	0	-0.009	0.004	26.721	0.024	0.024	0.000	0.000	0.000	0.000
64	A	69	VAL	0	-0.008	0.015	27.821	-0.021	-0.021	0.000	0.000	0.000	0.000
65	A	70	LYS	1	0.849	0.950	28.070	-0.226	-0.226	0.000	0.000	0.000	0.000
66	A	71	ASP	-1	-0.722	-0.769	27.557	0.162	0.162	0.000	0.000	0.000	0.000
67	A	72	PHE	0	-0.046	-0.009	26.305	-0.018	-0.018	0.000	0.000	0.000	0.000
68	A	73	MET	0	-0.008	0.001	23.177	0.019	0.019	0.000	0.000	0.000	0.000
69	A	74	VAL	0	-0.001	0.021	21.771	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	75	GLN	0	0.045	0.021	22.380	0.022	0.022	0.000	0.000	0.000	0.000
71	A	76	GLY	0	0.021	0.010	22.916	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	77	GLY	0	0.017	0.015	22.498	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	78	ASP	-1	-0.758	-0.852	23.203	0.157	0.157	0.000	0.000	0.000	0.000
74	A	79	PHE	0	0.060	0.017	24.000	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	80	SER	0	-0.053	-0.022	26.863	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.834	-0.863	30.175	0.103	0.103	0.000	0.000	0.000	0.000
77	A	82	GLY	0	0.006	0.038	29.396	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	83	ASN	0	0.014	-0.007	30.467	0.007	0.007	0.000	0.000	0.000	0.000
79	A	84	GLY	0	0.014	-0.001	29.456	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	85	ARG	1	0.844	0.941	30.531	-0.120	-0.120	0.000	0.000	0.000	0.000
81	A	86	GLY	0	0.053	0.056	30.612	-0.015	-0.015	0.000	0.000	0.000	0.000
82	A	87	GLY	0	0.008	0.003	26.756	0.009	0.009	0.000	0.000	0.000	0.000
83	A	88	GLU	-1	-0.713	-0.830	25.624	0.054	0.054	0.000	0.000	0.000	0.000
84	A	89	SER	0	-0.021	0.002	21.180	0.018	0.018	0.000	0.000	0.000	0.000
85	A	90	ILE	0	0.041	0.013	16.785	-0.016	-0.016	0.000	0.000	0.000	0.000
86	A	91	TYR	0	-0.072	-0.037	15.950	-0.042	-0.042	0.000	0.000	0.000	0.000
87	A	92	GLY	0	-0.002	0.048	22.325	-0.016	-0.016	0.000	0.000	0.000	0.000
88	A	93	GLY	0	0.022	-0.005	25.973	-0.011	-0.011	0.000	0.000	0.000	0.000
89	A	94	PHE	0	-0.006	0.002	25.132	0.011	0.011	0.000	0.000	0.000	0.000
90	A	95	PHE	0	-0.035	0.012	18.407	-0.022	-0.022	0.000	0.000	0.000	0.000
91	A	96	GLU	-1	-0.714	-0.788	22.556	-0.047	-0.047	0.000	0.000	0.000	0.000
92	A	97	ASP	-1	-0.754	-0.821	21.172	0.036	0.036	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.740	-0.812	15.079	-0.150	-0.150	0.000	0.000	0.000	0.000
94	A	99	SER	0	0.008	-0.004	16.762	-0.015	-0.015	0.000	0.000	0.000	0.000
95	A	100	PHE	0	-0.016	-0.010	18.883	0.027	0.027	0.000	0.000	0.000	0.000
96	A	101	ALA	0	0.021	0.035	16.463	0.009	0.009	0.000	0.000	0.000	0.000
97	A	102	VAL	0	-0.020	0.011	13.328	-0.012	-0.012	0.000	0.000	0.000	0.000
98	A	103	LYS	1	0.918	0.966	16.595	0.039	0.039	0.000	0.000	0.000	0.000
99	A	104	HIS	0	-0.013	-0.007	18.055	0.048	0.048	0.000	0.000	0.000	0.000
100	A	105	ASN	0	0.036	0.035	18.400	0.029	0.029	0.000	0.000	0.000	0.000
101	A	106	LYS	1	0.920	0.965	15.407	-0.126	-0.126	0.000	0.000	0.000	0.000
102	A	107	GLU	-1	-0.708	-0.769	18.775	0.269	0.269	0.000	0.000	0.000	0.000
103	A	108	PHE	0	-0.012	-0.016	15.763	0.014	0.014	0.000	0.000	0.000	0.000
104	A	109	LEU	0	-0.031	0.000	13.975	0.093	0.093	0.000	0.000	0.000	0.000
105	A	110	LEU	0	-0.011	0.009	12.852	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	111	SER	0	0.018	-0.017	15.302	-0.062	-0.062	0.000	0.000	0.000	0.000
107	A	112	MET	0	0.017	0.051	18.018	0.055	0.055	0.000	0.000	0.000	0.000
108	A	113	ALA	0	-0.015	0.003	20.374	-0.025	-0.025	0.000	0.000	0.000	0.000
109	A	114	ASN	0	-0.034	0.004	23.882	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	115	ARG	1	0.972	0.982	26.583	-0.067	-0.067	0.000	0.000	0.000	0.000
111	A	116	GLY	0	0.031	0.032	29.136	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	117	LYS	1	0.874	0.943	28.361	0.021	0.021	0.000	0.000	0.000	0.000
113	A	118	ASP	-1	-0.744	-0.826	25.555	-0.018	-0.018	0.000	0.000	0.000	0.000
114	A	119	THR	0	0.006	-0.010	26.479	0.002	0.002	0.000	0.000	0.000	0.000
115	A	120	ASN	0	-0.007	0.016	21.677	0.040	0.040	0.000	0.000	0.000	0.000
116	A	121	GLY	0	0.036	0.005	23.814	-0.023	-0.023	0.000	0.000	0.000	0.000
117	A	122	SER	0	0.028	0.006	21.506	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	123	GLN	0	-0.058	-0.022	21.362	0.055	0.055	0.000	0.000	0.000	0.000
119	A	124	PHE	0	0.019	0.015	18.534	-0.013	-0.013	0.000	0.000	0.000	0.000
120	A	125	PHE	0	-0.016	-0.022	19.892	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	126	ILE	0	0.016	0.015	17.149	0.028	0.028	0.000	0.000	0.000	0.000
122	A	127	THR	0	-0.067	-0.027	18.889	-0.017	-0.017	0.000	0.000	0.000	0.000
123	A	128	THR	0	-0.023	-0.028	20.032	0.040	0.040	0.000	0.000	0.000	0.000
124	A	129	LYS	1	0.854	0.946	22.516	-0.233	-0.233	0.000	0.000	0.000	0.000
125	A	130	PRO	0	-0.054	-0.002	22.363	0.007	0.007	0.000	0.000	0.000	0.000
126	A	131	THR	0	0.012	0.027	23.018	0.006	0.006	0.000	0.000	0.000	0.000
127	A	132	PRO	0	0.050	0.028	24.180	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	133	HIS	0	0.018	0.040	25.199	-0.019	-0.019	0.000	0.000	0.000	0.000
129	A	134	LEU	0	0.006	0.024	23.755	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	135	ASP	-1	-0.721	-0.825	22.205	0.052	0.052	0.000	0.000	0.000	0.000
131	A	136	GLY	0	0.002	0.004	23.465	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	137	HIS	0	-0.026	0.008	25.049	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	138	HIS	0	0.003	0.034	22.037	-0.009	-0.009	0.000	0.000	0.000	0.000
134	A	139	VAL	0	-0.017	0.009	17.265	-0.013	-0.013	0.000	0.000	0.000	0.000
135	A	140	VAL	0	0.012	0.008	14.468	0.045	0.045	0.000	0.000	0.000	0.000
136	A	141	PHE	0	-0.005	-0.023	12.737	-0.079	-0.079	0.000	0.000	0.000	0.000
137	A	142	GLY	0	0.099	0.041	10.247	0.023	0.023	0.000	0.000	0.000	0.000
138	A	143	GLN	0	-0.037	0.004	9.898	-0.217	-0.217	0.000	0.000	0.000	0.000
139	A	144	VAL	0	-0.002	0.014	10.270	0.323	0.323	0.000	0.000	0.000	0.000
140	A	145	ILE	0	-0.015	0.005	6.781	-0.143	-0.143	0.000	0.000	0.000	0.000
141	A	146	SER	0	0.020	0.017	10.645	-0.183	-0.183	0.000	0.000	0.000	0.000
142	A	147	GLY	0	0.034	0.019	13.451	0.038	0.038	0.000	0.000	0.000	0.000
143	A	148	GLN	0	0.025	0.029	14.122	-0.028	-0.028	0.000	0.000	0.000	0.000
144	A	149	GLU	-1	-0.736	-0.856	18.243	0.672	0.672	0.000	0.000	0.000	0.000
145	A	150	VAL	0	0.042	0.042	19.473	-0.058	-0.058	0.000	0.000	0.000	0.000
146	A	151	VAL	0	-0.009	0.002	17.984	-0.056	-0.056	0.000	0.000	0.000	0.000
147	A	152	ARG	1	0.728	0.843	21.178	-0.396	-0.396	0.000	0.000	0.000	0.000
148	A	153	GLU	-1	-0.746	-0.819	24.019	0.348	0.348	0.000	0.000	0.000	0.000
149	A	154	ILE	0	0.020	0.020	21.786	-0.039	-0.039	0.000	0.000	0.000	0.000
150	A	155	GLU	-1	-0.683	-0.796	24.798	0.255	0.255	0.000	0.000	0.000	0.000
151	A	156	ASN	0	0.002	0.033	26.604	-0.051	-0.051	0.000	0.000	0.000	0.000
152	A	157	GLN	0	-0.024	0.020	28.652	-0.038	-0.038	0.000	0.000	0.000	0.000
153	A	158	LYS	1	0.910	0.987	31.174	-0.174	-0.174	0.000	0.000	0.000	0.000
154	A	159	THR	0	-0.013	0.018	31.986	0.009	0.009	0.000	0.000	0.000	0.000
155	A	160	ASP	-1	-0.708	-0.813	34.950	0.152	0.152	0.000	0.000	0.000	0.000
156	A	161	ALA	0	0.037	0.019	37.177	0.001	0.001	0.000	0.000	0.000	0.000
157	A	162	ALA	0	-0.016	0.007	35.823	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	163	SER	0	-0.013	-0.003	32.132	0.006	0.006	0.000	0.000	0.000	0.000
159	A	164	LYS	1	0.833	0.938	31.748	-0.185	-0.185	0.000	0.000	0.000	0.000
160	A	165	PRO	0	-0.030	-0.006	29.006	-0.015	-0.015	0.000	0.000	0.000	0.000
161	A	166	PHE	0	0.061	0.027	32.356	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	167	ALA	0	-0.004	0.017	31.500	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	168	GLU	-1	-0.708	-0.786	29.231	0.279	0.279	0.000	0.000	0.000	0.000
164	A	169	VAL	0	0.011	0.002	24.599	0.017	0.017	0.000	0.000	0.000	0.000
165	A	170	ARG	1	0.835	0.907	25.561	-0.333	-0.333	0.000	0.000	0.000	0.000
166	A	171	ILE	0	-0.011	-0.003	19.489	0.040	0.040	0.000	0.000	0.000	0.000
167	A	172	LEU	0	-0.020	-0.006	22.185	-0.036	-0.036	0.000	0.000	0.000	0.000
168	A	173	SER	0	0.017	0.009	19.115	-0.067	-0.067	0.000	0.000	0.000	0.000
169	A	174	CYS	0	-0.067	-0.019	16.289	0.023	0.023	0.000	0.000	0.000	0.000
170	A	175	GLY	0	0.053	0.050	14.151	-0.146	-0.146	0.000	0.000	0.000	0.000
171	A	176	GLU	-1	-0.695	-0.782	7.465	0.997	0.997	0.000	0.000	0.000	0.000
172	A	177	LEU	0	-0.036	0.025	7.190	-0.608	-0.608	0.000	0.000	0.000	0.000
173	A	1001	merge:A:MG	2	1.576	1.752	23.146	0.107	0.107	0.000	0.000	0.000	0.000
174	A	1002	merge:A:MG	2	1.565	1.710	27.909	-0.169	-0.169	0.000	0.000	0.000	0.000
181	A	2007	HOH	0	0.000	0.000	6.538	-0.176	-0.176	0.000	0.000	0.000	0.000
183	A	2009	HOH	0	0.009	0.004	12.647	0.137	0.137	0.000	0.000	0.000	0.000
184	A	2010	HOH	0	0.038	0.025	20.080	0.029	0.029	0.000	0.000	0.000	0.000
185	A	2011	HOH	0	-0.054	-0.040	22.260	-0.024	-0.024	0.000	0.000	0.000	0.000
186	A	2012	HOH	0	-0.007	-0.014	9.934	0.114	0.114	0.000	0.000	0.000	0.000
188	A	2014	HOH	0	0.019	0.007	8.834	0.404	0.404	0.000	0.000	0.000	0.000
189	A	2015	HOH	0	-0.006	0.003	27.271	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	2016	HOH	0	0.003	0.001	25.012	-0.017	-0.017	0.000	0.000	0.000	0.000
191	A	2017	HOH	0	-0.020	-0.020	20.563	-0.018	-0.018	0.000	0.000	0.000	0.000
192	A	2018	HOH	0	-0.004	-0.001	22.549	-0.018	-0.018	0.000	0.000	0.000	0.000
193	A	2019	HOH	0	-0.028	-0.022	33.158	0.002	0.002	0.000	0.000	0.000	0.000
194	A	2020	HOH	0	-0.004	-0.012	34.167	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	2021	HOH	0	0.025	0.008	13.971	0.095	0.095	0.000	0.000	0.000	0.000
196	A	2022	HOH	0	-0.027	-0.014	17.856	0.037	0.037	0.000	0.000	0.000	0.000
197	A	2023	HOH	0	0.022	0.017	16.662	-0.022	-0.022	0.000	0.000	0.000	0.000
198	A	2024	HOH	0	-0.024	-0.023	19.165	-0.038	-0.038	0.000	0.000	0.000	0.000
199	A	2025	HOH	0	0.012	0.016	20.078	-0.027	-0.027	0.000	0.000	0.000	0.000
200	A	2027	HOH	0	0.013	0.004	28.962	0.004	0.004	0.000	0.000	0.000	0.000
201	A	2029	HOH	0	-0.010	-0.011	34.280	0.005	0.005	0.000	0.000	0.000	0.000
202	A	2030	HOH	0	-0.007	-0.004	31.189	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	2031	HOH	0	-0.001	0.000	31.249	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	2032	HOH	0	-0.026	-0.032	18.990	-0.035	-0.035	0.000	0.000	0.000	0.000
205	A	2033	HOH	0	-0.029	-0.026	5.924	0.097	0.097	0.000	0.000	0.000	0.000
206	A	2034	HOH	0	-0.043	-0.035	7.631	0.030	0.030	0.000	0.000	0.000	0.000
207	A	2035	HOH	0	-0.027	-0.030	30.839	0.003	0.003	0.000	0.000	0.000	0.000
208	A	2036	HOH	0	0.001	-0.013	21.236	-0.023	-0.023	0.000	0.000	0.000	0.000
209	A	2037	HOH	0	0.023	0.022	8.258	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	2038	HOH	0	0.021	0.018	36.573	0.001	0.001	0.000	0.000	0.000	0.000
211	A	2039	HOH	0	-0.013	-0.013	34.026	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	2040	HOH	0	-0.029	-0.028	29.473	0.004	0.004	0.000	0.000	0.000	0.000
213	A	2041	HOH	0	0.041	0.031	28.814	0.003	0.003	0.000	0.000	0.000	0.000
214	A	2042	HOH	0	-0.023	-0.021	32.976	0.000	0.000	0.000	0.000	0.000	0.000
215	A	2043	HOH	0	-0.080	-0.066	30.949	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	2044	HOH	0	0.032	0.018	16.106	0.033	0.033	0.000	0.000	0.000	0.000
217	A	2045	HOH	0	-0.047	-0.039	21.840	-0.010	-0.010	0.000	0.000	0.000	0.000
218	A	2046	HOH	0	0.002	0.007	19.935	-0.024	-0.024	0.000	0.000	0.000	0.000
219	A	2047	HOH	0	-0.025	-0.018	25.397	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	2048	HOH	0	-0.031	-0.026	22.514	-0.011	-0.011	0.000	0.000	0.000	0.000
221	A	2049	HOH	0	-0.036	-0.023	22.294	0.011	0.011	0.000	0.000	0.000	0.000
222	A	2050	HOH	0	0.025	0.008	24.010	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	2051	HOH	0	-0.040	-0.033	30.517	0.000	0.000	0.000	0.000	0.000	0.000
224	A	2052	HOH	0	-0.049	-0.047	29.351	-0.012	-0.012	0.000	0.000	0.000	0.000
225	A	2053	HOH	0	0.011	0.003	29.697	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	2054	HOH	0	0.032	0.014	32.403	0.004	0.004	0.000	0.000	0.000	0.000
227	A	2055	HOH	0	0.037	0.035	22.694	0.011	0.011	0.000	0.000	0.000	0.000
228	A	2056	HOH	0	0.005	0.001	28.590	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	2057	HOH	0	-0.020	-0.021	27.286	-0.016	-0.016	0.000	0.000	0.000	0.000
230	A	2058	HOH	0	-0.008	-0.011	25.475	0.004	0.004	0.000	0.000	0.000	0.000
231	A	2059	HOH	0	-0.017	-0.019	37.020	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	2060	HOH	0	0.016	0.016	35.891	0.000	0.000	0.000	0.000	0.000	0.000
233	A	2061	HOH	0	0.009	0.019	36.274	0.003	0.003	0.000	0.000	0.000	0.000
234	A	2062	HOH	0	-0.018	-0.018	27.172	0.009	0.009	0.000	0.000	0.000	0.000
235	A	2063	HOH	0	-0.014	-0.001	21.233	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	2064	HOH	0	0.018	0.015	36.128	0.003	0.003	0.000	0.000	0.000	0.000
237	A	2065	HOH	0	-0.023	-0.016	33.305	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	2066	HOH	0	-0.019	-0.010	33.977	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	2067	HOH	0	0.030	0.034	33.877	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	2068	HOH	0	-0.010	-0.005	22.728	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	2069	HOH	0	0.017	0.003	18.427	-0.025	-0.025	0.000	0.000	0.000	0.000
242	A	2070	HOH	0	0.013	0.013	18.130	-0.019	-0.019	0.000	0.000	0.000	0.000
243	A	2071	HOH	0	-0.011	0.000	11.577	-0.092	-0.092	0.000	0.000	0.000	0.000
244	A	2072	HOH	0	-0.003	-0.004	16.169	0.026	0.026	0.000	0.000	0.000	0.000
245	A	2073	HOH	0	0.024	0.019	13.558	-0.014	-0.014	0.000	0.000	0.000	0.000
246	A	2074	HOH	0	0.018	0.010	25.605	0.010	0.010	0.000	0.000	0.000	0.000
247	A	2076	HOH	0	0.034	0.030	29.851	0.001	0.001	0.000	0.000	0.000	0.000
248	A	2077	HOH	0	-0.007	-0.030	29.299	-0.009	-0.009	0.000	0.000	0.000	0.000
249	A	2078	HOH	0	-0.021	-0.007	26.092	0.003	0.003	0.000	0.000	0.000	0.000
250	A	2079	HOH	0	0.034	0.028	34.659	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	2080	HOH	0	-0.032	-0.025	25.961	-0.009	-0.009	0.000	0.000	0.000	0.000
253	A	2082	HOH	0	0.000	0.010	34.292	0.001	0.001	0.000	0.000	0.000	0.000
254	A	2083	HOH	0	0.012	0.008	33.866	0.001	0.001	0.000	0.000	0.000	0.000
255	A	2084	HOH	0	0.007	0.004	32.613	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	2085	HOH	0	-0.040	-0.032	30.241	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	2086	HOH	0	-0.002	-0.004	32.738	0.003	0.003	0.000	0.000	0.000	0.000
258	A	2087	HOH	0	0.004	-0.007	31.322	0.003	0.003	0.000	0.000	0.000	0.000
259	A	2088	HOH	0	-0.064	-0.037	28.486	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	2089	HOH	0	-0.002	-0.002	34.497	0.003	0.003	0.000	0.000	0.000	0.000
261	A	2090	HOH	0	0.019	0.001	25.533	0.000	0.000	0.000	0.000	0.000	0.000
262	A	2091	HOH	0	-0.009	-0.015	30.546	0.001	0.001	0.000	0.000	0.000	0.000
264	A	2093	HOH	0	-0.001	-0.010	8.452	-0.048	-0.048	0.000	0.000	0.000	0.000
265	A	2094	HOH	0	0.012	0.004	30.035	-0.006	-0.006	0.000	0.000	0.000	0.000
266	A	2095	HOH	0	-0.021	-0.023	10.392	-0.029	-0.029	0.000	0.000	0.000	0.000
267	A	2096	HOH	0	-0.009	-0.008	12.890	-0.016	-0.016	0.000	0.000	0.000	0.000
268	A	2097	HOH	0	-0.002	0.001	10.581	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	2098	HOH	0	-0.015	-0.026	12.173	0.015	0.015	0.000	0.000	0.000	0.000
270	A	2099	HOH	0	0.007	0.010	14.919	-0.014	-0.014	0.000	0.000	0.000	0.000
271	A	2100	HOH	0	0.000	-0.004	35.844	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	2101	HOH	0	-0.019	-0.019	8.969	0.019	0.019	0.000	0.000	0.000	0.000
273	A	2102	HOH	0	-0.006	-0.014	20.066	0.003	0.003	0.000	0.000	0.000	0.000
274	A	2103	HOH	0	0.066	0.048	21.985	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	2104	HOH	0	-0.003	-0.009	21.090	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	2105	HOH	0	-0.040	-0.043	22.389	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	2106	HOH	0	0.007	-0.021	21.589	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	2107	HOH	0	0.015	0.003	18.605	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	2108	HOH	0	-0.021	-0.028	16.744	-0.008	-0.008	0.000	0.000	0.000	0.000
280	A	2109	HOH	0	-0.013	-0.032	25.595	0.003	0.003	0.000	0.000	0.000	0.000
281	A	2110	HOH	0	0.011	0.018	28.262	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	2111	HOH	0	-0.002	-0.011	18.918	0.006	0.006	0.000	0.000	0.000	0.000
283	A	2112	HOH	0	-0.010	-0.020	14.305	0.022	0.022	0.000	0.000	0.000	0.000
284	A	2113	HOH	0	0.000	-0.001	8.907	-0.055	-0.055	0.000	0.000	0.000	0.000
285	A	2114	HOH	0	-0.057	-0.045	10.879	0.008	0.008	0.000	0.000	0.000	0.000
286	A	2115	HOH	0	-0.034	-0.042	9.191	0.050	0.050	0.000	0.000	0.000	0.000
287	A	2116	HOH	0	-0.018	-0.013	10.254	0.032	0.032	0.000	0.000	0.000	0.000
288	A	2117	HOH	0	-0.026	-0.022	14.770	-0.014	-0.014	0.000	0.000	0.000	0.000
289	A	2119	HOH	0	-0.013	-0.019	23.539	-0.008	-0.008	0.000	0.000	0.000	0.000
290	A	2120	HOH	0	0.030	0.027	24.735	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	2121	HOH	0	0.004	-0.008	24.217	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	2122	HOH	0	0.024	0.019	25.312	0.004	0.004	0.000	0.000	0.000	0.000
293	A	2123	HOH	0	0.005	0.001	26.035	0.003	0.003	0.000	0.000	0.000	0.000
294	A	2124	HOH	0	0.001	0.003	9.959	0.008	0.008	0.000	0.000	0.000	0.000
295	A	2126	HOH	0	-0.038	-0.025	32.298	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	2127	HOH	0	-0.006	0.003	29.809	0.004	0.004	0.000	0.000	0.000	0.000
297	A	2128	HOH	0	-0.021	-0.018	32.795	0.001	0.001	0.000	0.000	0.000	0.000
298	A	2129	HOH	0	-0.014	-0.012	16.058	0.060	0.060	0.000	0.000	0.000	0.000
299	A	2130	HOH	0	0.037	0.017	18.653	0.036	0.036	0.000	0.000	0.000	0.000
300	A	2131	HOH	0	-0.049	-0.040	17.882	-0.027	-0.027	0.000	0.000	0.000	0.000
301	A	2132	HOH	0	-0.006	-0.003	21.806	-0.018	-0.018	0.000	0.000	0.000	0.000
302	A	2133	HOH	0	-0.036	-0.033	22.296	0.012	0.012	0.000	0.000	0.000	0.000
303	A	2134	HOH	0	-0.025	-0.029	21.838	-0.011	-0.011	0.000	0.000	0.000	0.000
304	A	2135	HOH	0	-0.010	-0.015	14.737	0.019	0.019	0.000	0.000	0.000	0.000
305	A	2136	HOH	0	0.008	-0.013	15.241	0.006	0.006	0.000	0.000	0.000	0.000
306	A	2137	HOH	0	-0.044	-0.037	13.502	-0.034	-0.034	0.000	0.000	0.000	0.000
307	A	2138	HOH	0	-0.009	0.003	12.328	0.017	0.017	0.000	0.000	0.000	0.000
308	A	2139	HOH	0	-0.013	-0.015	20.622	-0.015	-0.015	0.000	0.000	0.000	0.000
309	A	2140	HOH	0	0.007	-0.015	27.496	0.006	0.006	0.000	0.000	0.000	0.000
310	A	2141	HOH	0	-0.028	-0.027	19.815	0.001	0.001	0.000	0.000	0.000	0.000
311	A	2142	HOH	0	-0.004	0.001	17.617	-0.016	-0.016	0.000	0.000	0.000	0.000
312	A	2143	HOH	0	0.001	0.000	22.273	-0.010	-0.010	0.000	0.000	0.000	0.000
313	A	2144	HOH	0	-0.007	-0.015	18.766	-0.004	-0.004	0.000	0.000	0.000	0.000
314	A	2145	HOH	0	-0.005	-0.005	22.392	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	2146	HOH	0	-0.020	-0.019	28.640	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	2147	HOH	0	0.004	0.003	30.063	0.001	0.001	0.000	0.000	0.000	0.000
317	A	2148	HOH	0	-0.018	-0.016	30.633	0.005	0.005	0.000	0.000	0.000	0.000
318	A	2149	HOH	0	-0.009	-0.031	28.024	0.008	0.008	0.000	0.000	0.000	0.000
319	A	2150	HOH	0	0.014	0.011	26.431	-0.005	-0.005	0.000	0.000	0.000	0.000
320	A	2151	HOH	0	0.013	0.011	27.846	-0.007	-0.007	0.000	0.000	0.000	0.000
321	A	2152	HOH	0	-0.015	-0.009	24.162	-0.008	-0.008	0.000	0.000	0.000	0.000
322	A	2153	HOH	0	0.008	0.013	25.956	0.006	0.006	0.000	0.000	0.000	0.000
323	A	2154	HOH	0	-0.013	-0.015	29.933	-0.006	-0.006	0.000	0.000	0.000	0.000
324	A	2155	HOH	0	0.023	0.013	32.934	0.002	0.002	0.000	0.000	0.000	0.000
325	A	2156	HOH	0	-0.032	-0.032	28.568	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	2157	HOH	0	0.023	0.016	23.018	0.000	0.000	0.000	0.000	0.000	0.000
327	A	2158	HOH	0	-0.003	-0.013	27.805	0.006	0.006	0.000	0.000	0.000	0.000
328	A	2159	HOH	0	-0.029	-0.022	33.456	0.002	0.002	0.000	0.000	0.000	0.000
329	A	2160	HOH	0	-0.006	-0.015	29.570	0.003	0.003	0.000	0.000	0.000	0.000
330	A	2161	HOH	0	0.001	0.000	27.541	-0.004	-0.004	0.000	0.000	0.000	0.000
331	A	2162	HOH	0	0.019	0.008	26.072	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	2163	HOH	0	0.001	0.006	26.963	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	2164	HOH	0	0.002	-0.016	24.791	0.007	0.007	0.000	0.000	0.000	0.000
334	A	2165	HOH	0	0.004	0.000	30.783	0.003	0.003	0.000	0.000	0.000	0.000
335	A	2166	HOH	0	-0.018	-0.007	33.215	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	2167	HOH	0	-0.007	-0.010	34.655	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	2168	HOH	0	0.015	0.007	34.702	0.002	0.002	0.000	0.000	0.000	0.000
338	A	2169	HOH	0	-0.023	-0.019	33.133	0.003	0.003	0.000	0.000	0.000	0.000
339	A	2170	HOH	0	0.009	-0.005	31.615	0.002	0.002	0.000	0.000	0.000	0.000
340	A	2171	HOH	0	-0.034	-0.025	34.637	-0.004	-0.004	0.000	0.000	0.000	0.000
341	A	2172	HOH	0	0.016	0.003	34.734	0.003	0.003	0.000	0.000	0.000	0.000
342	A	2173	HOH	0	-0.012	-0.019	8.000	0.251	0.251	0.000	0.000	0.000	0.000
343	A	2174	HOH	0	0.020	0.021	10.276	0.167	0.167	0.000	0.000	0.000	0.000
344	A	2175	HOH	0	0.000	0.004	18.221	0.010	0.010	0.000	0.000	0.000	0.000
345	A	2177	HOH	0	-0.024	-0.016	35.287	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	2178	HOH	0	0.009	0.003	24.290	0.013	0.013	0.000	0.000	0.000	0.000
347	A	2179	HOH	0	0.021	0.024	26.164	0.000	0.000	0.000	0.000	0.000	0.000
348	A	2180	HOH	0	-0.026	-0.027	22.268	0.023	0.023	0.000	0.000	0.000	0.000
349	A	2181	HOH	0	0.025	0.026	23.397	0.005	0.005	0.000	0.000	0.000	0.000
350	A	2182	HOH	0	-0.019	-0.014	30.612	0.007	0.007	0.000	0.000	0.000	0.000
351	A	2183	HOH	0	-0.043	-0.040	33.460	0.002	0.002	0.000	0.000	0.000	0.000
352	A	2184	HOH	0	0.008	0.005	30.186	0.003	0.003	0.000	0.000	0.000	0.000
353	A	2185	HOH	0	-0.027	-0.022	28.772	-0.008	-0.008	0.000	0.000	0.000	0.000
354	A	2186	HOH	0	-0.003	-0.008	31.205	-0.006	-0.006	0.000	0.000	0.000	0.000
355	A	2187	HOH	0	0.006	0.005	31.542	-0.003	-0.003	0.000	0.000	0.000	0.000
356	A	2188	HOH	0	-0.038	-0.053	33.266	0.003	0.003	0.000	0.000	0.000	0.000
357	A	2189	HOH	0	-0.012	-0.012	32.712	-0.006	-0.006	0.000	0.000	0.000	0.000
358	A	2190	HOH	0	-0.011	-0.004	33.520	0.000	0.000	0.000	0.000	0.000	0.000
359	A	2191	HOH	0	-0.016	-0.012	34.580	-0.003	-0.003	0.000	0.000	0.000	0.000
360	A	2192	HOH	0	-0.030	-0.030	32.403	0.003	0.003	0.000	0.000	0.000	0.000
361	A	2193	HOH	0	-0.038	-0.026	35.752	-0.006	-0.006	0.000	0.000	0.000	0.000
362	A	2194	HOH	0	-0.001	0.012	26.240	-0.012	-0.012	0.000	0.000	0.000	0.000
363	A	2195	HOH	0	0.015	0.005	40.462	0.001	0.001	0.000	0.000	0.000	0.000
364	A	2196	HOH	0	-0.009	-0.010	25.859	0.010	0.010	0.000	0.000	0.000	0.000
365	A	2197	HOH	0	-0.035	-0.044	18.770	-0.024	-0.024	0.000	0.000	0.000	0.000
366	A	2198	HOH	0	0.001	-0.015	23.880	-0.011	-0.011	0.000	0.000	0.000	0.000
367	A	2199	HOH	0	-0.005	-0.004	17.811	-0.031	-0.031	0.000	0.000	0.000	0.000
368	A	2200	HOH	0	-0.001	-0.002	23.816	-0.011	-0.011	0.000	0.000	0.000	0.000
369	A	2201	HOH	0	-0.029	-0.018	35.570	-0.003	-0.003	0.000	0.000	0.000	0.000
370	A	2202	HOH	0	0.020	0.013	29.935	0.007	0.007	0.000	0.000	0.000	0.000
371	A	2203	HOH	0	0.020	0.013	24.926	0.016	0.016	0.000	0.000	0.000	0.000
372	A	2204	HOH	0	-0.008	-0.002	25.240	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	2205	HOH	0	-0.001	0.001	26.888	0.005	0.005	0.000	0.000	0.000	0.000
374	A	2206	HOH	0	0.010	0.004	26.096	0.011	0.011	0.000	0.000	0.000	0.000
375	A	2207	HOH	0	-0.006	-0.009	28.434	-0.009	-0.009	0.000	0.000	0.000	0.000
376	A	2208	HOH	0	-0.056	-0.043	28.269	0.001	0.001	0.000	0.000	0.000	0.000
377	A	2209	HOH	0	-0.020	-0.018	14.574	-0.054	-0.054	0.000	0.000	0.000	0.000
378	A	2210	HOH	0	-0.022	-0.020	8.648	-0.151	-0.151	0.000	0.000	0.000	0.000
379	A	2211	HOH	0	-0.001	0.005	12.133	-0.004	-0.004	0.000	0.000	0.000	0.000
380	A	2212	HOH	0	0.026	0.025	11.642	-0.043	-0.043	0.000	0.000	0.000	0.000
381	A	2213	HOH	0	0.017	-0.011	27.164	-0.003	-0.003	0.000	0.000	0.000	0.000
382	A	2214	HOH	0	-0.020	-0.021	24.375	-0.011	-0.011	0.000	0.000	0.000	0.000
383	A	2215	HOH	0	-0.006	-0.020	26.487	-0.009	-0.009	0.000	0.000	0.000	0.000
384	A	2216	HOH	0	0.015	0.010	11.618	0.106	0.106	0.000	0.000	0.000	0.000
385	A	2217	HOH	0	-0.002	-0.022	26.191	-0.007	-0.007	0.000	0.000	0.000	0.000
386	A	2218	HOH	0	-0.009	-0.014	31.796	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	2219	HOH	0	-0.026	-0.025	29.750	0.006	0.006	0.000	0.000	0.000	0.000
388	A	2220	HOH	0	0.004	0.002	24.091	-0.007	-0.007	0.000	0.000	0.000	0.000
389	A	2222	HOH	0	-0.005	-0.009	27.753	-0.006	-0.006	0.000	0.000	0.000	0.000
390	A	2223	HOH	0	0.002	0.000	35.348	0.004	0.004	0.000	0.000	0.000	0.000
391	A	2224	HOH	0	0.005	-0.019	32.203	-0.004	-0.004	0.000	0.000	0.000	0.000
392	A	2225	HOH	0	-0.016	-0.019	32.686	-0.004	-0.004	0.000	0.000	0.000	0.000
393	A	2226	HOH	0	-0.001	-0.014	31.874	-0.003	-0.003	0.000	0.000	0.000	0.000
394	A	2227	HOH	0	-0.009	-0.015	31.892	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	2228	HOH	0	-0.045	-0.043	26.694	-0.009	-0.009	0.000	0.000	0.000	0.000
396	A	2229	HOH	0	0.015	-0.013	31.139	-0.004	-0.004	0.000	0.000	0.000	0.000
397	A	2230	HOH	0	-0.025	-0.020	32.664	-0.002	-0.002	0.000	0.000	0.000	0.000
398	A	2231	HOH	0	-0.044	-0.031	32.464	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	2232	HOH	0	0.023	0.002	28.226	-0.003	-0.003	0.000	0.000	0.000	0.000
400	A	2233	HOH	0	-0.013	-0.015	31.577	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	2234	HOH	0	-0.016	-0.028	29.904	0.003	0.003	0.000	0.000	0.000	0.000
402	A	2235	HOH	0	-0.024	-0.048	26.888	0.002	0.002	0.000	0.000	0.000	0.000
403	A	2236	HOH	0	-0.005	0.002	31.982	-0.002	-0.002	0.000	0.000	0.000	0.000
404	A	2237	HOH	0	0.035	0.015	23.528	-0.002	-0.002	0.000	0.000	0.000	0.000
405	A	2238	HOH	0	-0.009	-0.008	28.848	0.007	0.007	0.000	0.000	0.000	0.000
406	A	2239	HOH	0	0.051	0.039	27.940	0.001	0.001	0.000	0.000	0.000	0.000
407	A	2240	HOH	0	0.031	0.029	24.625	-0.011	-0.011	0.000	0.000	0.000	0.000
408	A	2241	HOH	0	0.027	0.013	28.295	-0.007	-0.007	0.000	0.000	0.000	0.000
409	A	2242	HOH	0	-0.006	-0.012	33.081	0.002	0.002	0.000	0.000	0.000	0.000
410	A	2243	HOH	0	-0.025	-0.016	36.048	-0.004	-0.004	0.000	0.000	0.000	0.000
411	A	2244	HOH	0	-0.056	-0.044	34.047	-0.003	-0.003	0.000	0.000	0.000	0.000
412	A	2245	HOH	0	-0.039	-0.031	36.927	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	2246	HOH	0	-0.014	-0.020	32.130	0.003	0.003	0.000	0.000	0.000	0.000
414	A	2247	HOH	0	0.018	0.004	34.598	-0.003	-0.003	0.000	0.000	0.000	0.000
415	A	2248	HOH	0	0.000	-0.004	30.623	-0.006	-0.006	0.000	0.000	0.000	0.000
416	A	2249	HOH	0	-0.049	-0.054	32.565	0.006	0.006	0.000	0.000	0.000	0.000
417	A	2250	HOH	0	-0.006	-0.008	32.013	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	2251	HOH	0	-0.032	-0.018	32.034	0.001	0.001	0.000	0.000	0.000	0.000
419	A	2252	HOH	0	0.012	0.002	34.662	-0.003	-0.003	0.000	0.000	0.000	0.000
420	A	2253	HOH	0	-0.011	-0.004	36.516	-0.003	-0.003	0.000	0.000	0.000	0.000
421	A	2254	HOH	0	0.030	0.015	42.075	0.002	0.002	0.000	0.000	0.000	0.000
422	A	2255	HOH	0	-0.007	-0.010	30.036	-0.006	-0.006	0.000	0.000	0.000	0.000
423	A	2256	HOH	0	-0.054	-0.040	33.629	-0.002	-0.002	0.000	0.000	0.000	0.000
424	A	2257	HOH	0	-0.003	-0.005	26.025	0.007	0.007	0.000	0.000	0.000	0.000
425	A	2258	HOH	0	0.004	0.008	30.948	0.004	0.004	0.000	0.000	0.000	0.000
426	A	2259	HOH	0	0.000	0.002	29.008	-0.006	-0.006	0.000	0.000	0.000	0.000
427	A	2260	HOH	0	-0.005	-0.012	24.851	0.001	0.001	0.000	0.000	0.000	0.000
428	A	2261	HOH	0	0.045	0.031	18.496	-0.006	-0.006	0.000	0.000	0.000	0.000
429	A	2262	HOH	0	0.023	0.011	20.930	-0.006	-0.006	0.000	0.000	0.000	0.000
430	A	2263	HOH	0	0.004	-0.008	23.181	-0.002	-0.002	0.000	0.000	0.000	0.000
431	A	2264	HOH	0	-0.020	-0.031	24.362	-0.008	-0.008	0.000	0.000	0.000	0.000
432	A	2265	HOH	0	-0.008	-0.011	26.469	-0.003	-0.003	0.000	0.000	0.000	0.000
433	A	2266	HOH	0	-0.021	-0.021	24.769	-0.007	-0.007	0.000	0.000	0.000	0.000
434	A	2267	HOH	0	-0.046	-0.049	27.424	-0.002	-0.002	0.000	0.000	0.000	0.000
435	A	2269	HOH	0	0.031	0.019	18.485	-0.008	-0.008	0.000	0.000	0.000	0.000
436	A	2270	HOH	0	0.036	0.040	24.218	-0.004	-0.004	0.000	0.000	0.000	0.000
437	A	2271	HOH	0	0.001	0.002	22.113	-0.009	-0.009	0.000	0.000	0.000	0.000
438	A	2272	HOH	0	0.013	0.020	28.248	-0.003	-0.003	0.000	0.000	0.000	0.000
439	A	2273	HOH	0	-0.017	-0.015	25.515	-0.003	-0.003	0.000	0.000	0.000	0.000
440	A	2274	HOH	0	-0.020	-0.024	25.910	-0.002	-0.002	0.000	0.000	0.000	0.000
441	A	2275	HOH	0	-0.012	-0.005	21.882	-0.007	-0.007	0.000	0.000	0.000	0.000
442	A	2276	HOH	0	-0.027	-0.024	25.067	0.004	0.004	0.000	0.000	0.000	0.000
443	A	2277	HOH	0	-0.008	-0.017	26.069	-0.006	-0.006	0.000	0.000	0.000	0.000
444	A	2278	HOH	0	-0.020	-0.017	20.532	0.004	0.004	0.000	0.000	0.000	0.000
445	A	2279	HOH	0	-0.054	-0.043	15.285	-0.004	-0.004	0.000	0.000	0.000	0.000
446	A	2280	HOH	0	-0.048	-0.055	16.863	0.000	0.000	0.000	0.000	0.000	0.000
447	A	2281	HOH	0	0.006	0.006	19.023	-0.009	-0.009	0.000	0.000	0.000	0.000
448	A	2282	HOH	0	0.008	0.025	14.867	0.016	0.016	0.000	0.000	0.000	0.000
449	A	2283	HOH	0	-0.028	-0.025	20.928	0.001	0.001	0.000	0.000	0.000	0.000
450	A	2284	HOH	0	0.059	0.039	20.799	-0.002	-0.002	0.000	0.000	0.000	0.000
451	A	2285	HOH	0	0.005	-0.012	15.783	-0.019	-0.019	0.000	0.000	0.000	0.000
452	A	2286	HOH	0	-0.016	-0.007	18.267	-0.014	-0.014	0.000	0.000	0.000	0.000
453	A	2287	HOH	0	-0.014	-0.026	18.169	0.008	0.008	0.000	0.000	0.000	0.000
454	A	2288	HOH	0	0.037	0.022	23.945	0.004	0.004	0.000	0.000	0.000	0.000
455	A	2289	HOH	0	-0.006	-0.008	16.251	0.003	0.003	0.000	0.000	0.000	0.000
456	A	2290	HOH	0	-0.010	-0.015	16.330	-0.018	-0.018	0.000	0.000	0.000	0.000
457	A	2291	HOH	0	0.009	-0.002	22.438	-0.008	-0.008	0.000	0.000	0.000	0.000
458	A	2292	HOH	0	-0.010	-0.021	19.855	-0.004	-0.004	0.000	0.000	0.000	0.000
459	A	2293	HOH	0	-0.011	-0.016	22.577	-0.008	-0.008	0.000	0.000	0.000	0.000
460	A	2294	HOH	0	-0.021	-0.023	18.817	-0.009	-0.009	0.000	0.000	0.000	0.000
461	A	2295	HOH	0	0.018	0.001	20.826	-0.010	-0.010	0.000	0.000	0.000	0.000
462	A	2296	HOH	0	-0.036	-0.017	15.794	0.002	0.002	0.000	0.000	0.000	0.000
463	A	2297	HOH	0	-0.031	-0.044	23.449	0.008	0.008	0.000	0.000	0.000	0.000
464	A	2298	HOH	0	0.017	0.021	21.998	-0.009	-0.009	0.000	0.000	0.000	0.000
465	A	2299	HOH	0	0.008	0.001	14.287	0.026	0.026	0.000	0.000	0.000	0.000
466	A	2300	HOH	0	-0.048	-0.034	17.517	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	2301	HOH	0	0.003	0.002	23.855	0.009	0.009	0.000	0.000	0.000	0.000
468	A	2302	HOH	0	-0.001	-0.014	22.435	0.005	0.005	0.000	0.000	0.000	0.000
469	A	2303	HOH	0	-0.030	-0.041	21.186	-0.009	-0.009	0.000	0.000	0.000	0.000
470	A	2304	HOH	0	0.004	-0.010	23.195	-0.010	-0.010	0.000	0.000	0.000	0.000
471	A	2305	HOH	0	0.020	0.001	26.510	-0.008	-0.008	0.000	0.000	0.000	0.000
472	A	2306	HOH	0	0.004	-0.005	29.988	-0.004	-0.004	0.000	0.000	0.000	0.000
473	A	2307	HOH	0	0.004	0.010	28.419	-0.008	-0.008	0.000	0.000	0.000	0.000
474	A	2310	HOH	0	-0.005	-0.004	27.656	0.000	0.000	0.000	0.000	0.000	0.000
475	A	2311	HOH	0	-0.032	-0.027	31.992	-0.003	-0.003	0.000	0.000	0.000	0.000
476	A	2312	HOH	0	-0.002	-0.001	35.313	0.003	0.003	0.000	0.000	0.000	0.000
477	A	2313	HOH	0	-0.035	-0.032	33.464	-0.001	-0.001	0.000	0.000	0.000	0.000
478	A	2314	HOH	0	0.004	0.005	32.508	0.001	0.001	0.000	0.000	0.000	0.000
479	A	2315	HOH	0	0.028	0.021	37.466	0.002	0.002	0.000	0.000	0.000	0.000
480	A	2317	HOH	0	-0.013	-0.010	30.946	0.003	0.003	0.000	0.000	0.000	0.000
481	A	2318	HOH	0	0.030	0.022	32.768	0.003	0.003	0.000	0.000	0.000	0.000
482	A	2319	HOH	0	0.005	-0.012	30.592	-0.001	-0.001	0.000	0.000	0.000	0.000
483	A	2320	HOH	0	0.049	0.024	29.257	0.004	0.004	0.000	0.000	0.000	0.000
484	A	2321	HOH	0	-0.017	-0.007	27.726	0.005	0.005	0.000	0.000	0.000	0.000
485	A	2324	HOH	0	0.009	-0.001	28.935	-0.003	-0.003	0.000	0.000	0.000	0.000
486	A	2325	HOH	0	-0.021	-0.024	26.262	-0.003	-0.003	0.000	0.000	0.000	0.000
487	A	2326	HOH	0	-0.020	-0.012	29.381	-0.001	-0.001	0.000	0.000	0.000	0.000
488	A	2327	HOH	0	0.009	0.001	25.682	0.002	0.002	0.000	0.000	0.000	0.000
489	A	2328	HOH	0	-0.005	-0.024	22.501	0.005	0.005	0.000	0.000	0.000	0.000
490	A	2329	HOH	0	0.025	0.019	27.416	0.003	0.003	0.000	0.000	0.000	0.000
491	A	2330	HOH	0	0.018	0.011	27.142	0.007	0.007	0.000	0.000	0.000	0.000
492	A	2331	HOH	0	-0.021	-0.028	26.991	-0.005	-0.005	0.000	0.000	0.000	0.000
493	A	2332	HOH	0	-0.010	-0.004	26.795	-0.003	-0.003	0.000	0.000	0.000	0.000
494	A	2333	HOH	0	-0.029	-0.017	27.305	0.001	0.001	0.000	0.000	0.000	0.000
495	A	2334	HOH	0	-0.029	-0.024	30.735	0.003	0.003	0.000	0.000	0.000	0.000
496	A	2335	HOH	0	0.028	0.013	31.489	0.003	0.003	0.000	0.000	0.000	0.000
497	A	2336	HOH	0	0.024	0.019	29.644	-0.002	-0.002	0.000	0.000	0.000	0.000
498	A	2337	HOH	0	0.036	0.019	28.917	0.001	0.001	0.000	0.000	0.000	0.000
499	A	2338	HOH	0	-0.015	-0.014	29.079	0.003	0.003	0.000	0.000	0.000	0.000
500	A	2339	HOH	0	-0.016	-0.004	28.965	-0.001	-0.001	0.000	0.000	0.000	0.000
501	A	2340	HOH	0	-0.010	-0.019	28.497	-0.004	-0.004	0.000	0.000	0.000	0.000
502	A	2341	HOH	0	-0.001	-0.018	22.774	-0.004	-0.004	0.000	0.000	0.000	0.000
503	A	2342	HOH	0	-0.001	-0.004	27.896	-0.001	-0.001	0.000	0.000	0.000	0.000
504	A	2343	HOH	0	0.002	0.000	27.087	-0.005	-0.005	0.000	0.000	0.000	0.000
505	A	2344	HOH	0	-0.007	-0.015	27.582	-0.003	-0.003	0.000	0.000	0.000	0.000
506	A	2345	HOH	0	0.021	0.015	30.197	0.004	0.004	0.000	0.000	0.000	0.000
507	A	2346	HOH	0	-0.006	-0.015	30.486	0.004	0.004	0.000	0.000	0.000	0.000
508	A	2347	HOH	0	0.016	0.006	29.285	0.004	0.004	0.000	0.000	0.000	0.000
509	A	2350	HOH	0	-0.023	-0.029	20.668	-0.006	-0.006	0.000	0.000	0.000	0.000
510	A	2351	HOH	0	0.002	0.007	16.143	-0.008	-0.008	0.000	0.000	0.000	0.000
511	A	2352	HOH	0	-0.037	-0.030	10.982	0.008	0.008	0.000	0.000	0.000	0.000
512	A	2353	HOH	0	-0.016	-0.007	12.962	0.045	0.045	0.000	0.000	0.000	0.000
513	A	2354	HOH	0	-0.012	-0.009	13.289	-0.016	-0.016	0.000	0.000	0.000	0.000
514	A	2355	HOH	0	-0.011	-0.011	10.879	0.077	0.077	0.000	0.000	0.000	0.000
515	A	2356	HOH	0	0.015	0.009	10.261	0.129	0.129	0.000	0.000	0.000	0.000
516	A	2357	HOH	0	-0.055	-0.035	15.824	-0.021	-0.021	0.000	0.000	0.000	0.000
517	A	2358	HOH	0	0.021	0.008	13.698	0.092	0.092	0.000	0.000	0.000	0.000
518	A	2359	HOH	0	0.004	-0.007	13.813	-0.012	-0.012	0.000	0.000	0.000	0.000
519	A	2360	HOH	0	0.004	-0.015	15.081	-0.005	-0.005	0.000	0.000	0.000	0.000
520	A	2361	HOH	0	-0.046	-0.042	15.314	0.031	0.031	0.000	0.000	0.000	0.000
521	A	2362	HOH	0	-0.008	-0.001	17.654	0.014	0.014	0.000	0.000	0.000	0.000
522	A	2363	HOH	0	0.016	0.012	18.046	0.025	0.025	0.000	0.000	0.000	0.000
523	A	2364	HOH	0	0.013	-0.005	24.620	-0.014	-0.014	0.000	0.000	0.000	0.000
524	A	2365	HOH	0	-0.019	-0.016	17.044	0.058	0.058	0.000	0.000	0.000	0.000
525	A	2366	HOH	0	0.015	0.014	21.213	-0.009	-0.009	0.000	0.000	0.000	0.000
526	A	2367	HOH	0	0.016	0.006	19.191	-0.024	-0.024	0.000	0.000	0.000	0.000
527	A	2368	HOH	0	0.029	0.006	22.009	-0.005	-0.005	0.000	0.000	0.000	0.000
528	A	2369	HOH	0	0.011	0.014	20.961	-0.014	-0.014	0.000	0.000	0.000	0.000
529	A	2370	HOH	0	0.023	0.013	26.258	0.007	0.007	0.000	0.000	0.000	0.000
530	A	2371	HOH	0	-0.003	-0.029	29.355	-0.006	-0.006	0.000	0.000	0.000	0.000
531	A	2372	HOH	0	-0.019	-0.023	28.975	0.000	0.000	0.000	0.000	0.000	0.000
532	A	2373	HOH	0	-0.035	-0.038	23.916	0.016	0.016	0.000	0.000	0.000	0.000
533	A	2374	HOH	0	-0.028	-0.015	24.625	-0.003	-0.003	0.000	0.000	0.000	0.000
534	A	2375	HOH	0	0.040	0.021	26.633	-0.008	-0.008	0.000	0.000	0.000	0.000
535	A	2376	HOH	0	0.014	0.011	33.688	-0.005	-0.005	0.000	0.000	0.000	0.000
536	A	2377	HOH	0	-0.020	-0.024	27.656	-0.004	-0.004	0.000	0.000	0.000	0.000
537	A	2378	HOH	0	-0.004	-0.005	32.557	-0.005	-0.005	0.000	0.000	0.000	0.000
538	A	2379	HOH	0	-0.044	-0.051	26.028	-0.005	-0.005	0.000	0.000	0.000	0.000
539	A	2380	HOH	0	-0.003	-0.019	31.564	-0.004	-0.004	0.000	0.000	0.000	0.000
540	A	2381	HOH	0	0.003	-0.007	33.944	-0.001	-0.001	0.000	0.000	0.000	0.000
541	A	2382	HOH	0	-0.012	0.003	31.579	0.004	0.004	0.000	0.000	0.000	0.000
542	A	2383	HOH	0	-0.001	-0.005	30.505	-0.009	-0.009	0.000	0.000	0.000	0.000
543	A	2384	HOH	0	0.046	0.027	40.748	0.001	0.001	0.000	0.000	0.000	0.000
544	A	2385	HOH	0	-0.004	-0.006	35.875	-0.004	-0.004	0.000	0.000	0.000	0.000
545	A	2386	HOH	0	-0.022	-0.015	40.021	0.002	0.002	0.000	0.000	0.000	0.000
546	A	2387	HOH	0	-0.019	-0.016	32.625	-0.004	-0.004	0.000	0.000	0.000	0.000
547	A	2388	HOH	0	0.027	-0.001	34.901	0.002	0.002	0.000	0.000	0.000	0.000
548	A	2389	HOH	0	-0.004	-0.002	36.848	0.004	0.004	0.000	0.000	0.000	0.000
549	A	2390	HOH	0	-0.009	-0.012	36.759	0.001	0.001	0.000	0.000	0.000	0.000
550	A	2391	HOH	0	-0.030	-0.015	36.187	-0.001	-0.001	0.000	0.000	0.000	0.000
551	A	2392	HOH	0	-0.002	-0.003	36.500	-0.003	-0.003	0.000	0.000	0.000	0.000
552	A	2393	HOH	0	-0.030	-0.027	38.330	0.002	0.002	0.000	0.000	0.000	0.000
553	A	2394	HOH	0	0.008	0.011	35.401	0.002	0.002	0.000	0.000	0.000	0.000
554	A	2395	HOH	0	-0.032	-0.028	39.261	0.001	0.001	0.000	0.000	0.000	0.000
555	A	2396	HOH	0	-0.030	-0.021	39.167	0.001	0.001	0.000	0.000	0.000	0.000
556	A	2397	HOH	0	0.015	0.021	36.630	0.001	0.001	0.000	0.000	0.000	0.000
557	A	2398	HOH	0	0.008	-0.007	35.708	0.004	0.004	0.000	0.000	0.000	0.000
558	A	2399	HOH	0	0.004	-0.006	34.337	-0.006	-0.006	0.000	0.000	0.000	0.000
559	A	2400	HOH	0	0.010	0.008	33.553	0.006	0.006	0.000	0.000	0.000	0.000
560	A	2401	HOH	0	0.008	-0.016	33.043	-0.001	-0.001	0.000	0.000	0.000	0.000
561	A	2402	HOH	0	-0.014	-0.006	31.989	-0.005	-0.005	0.000	0.000	0.000	0.000
562	A	2403	HOH	0	0.021	0.004	33.641	-0.003	-0.003	0.000	0.000	0.000	0.000
563	A	2404	HOH	0	-0.028	-0.023	34.780	-0.004	-0.004	0.000	0.000	0.000	0.000
564	A	2405	HOH	0	0.015	0.010	31.830	0.001	0.001	0.000	0.000	0.000	0.000
565	A	2406	HOH	0	-0.009	-0.014	35.173	-0.003	-0.003	0.000	0.000	0.000	0.000
566	A	2407	HOH	0	-0.019	-0.012	34.550	0.000	0.000	0.000	0.000	0.000	0.000
567	A	2408	HOH	0	0.004	-0.007	36.008	0.004	0.004	0.000	0.000	0.000	0.000
568	A	2409	HOH	0	-0.021	-0.025	28.761	0.004	0.004	0.000	0.000	0.000	0.000
569	A	2410	HOH	0	-0.001	-0.010	32.444	-0.002	-0.002	0.000	0.000	0.000	0.000
570	A	2411	HOH	0	-0.003	-0.003	31.945	-0.003	-0.003	0.000	0.000	0.000	0.000
571	A	2412	HOH	0	-0.021	-0.005	33.574	-0.007	-0.007	0.000	0.000	0.000	0.000
572	A	2413	HOH	0	-0.026	-0.031	31.484	-0.006	-0.006	0.000	0.000	0.000	0.000
573	A	2414	HOH	0	-0.017	-0.019	28.611	0.006	0.006	0.000	0.000	0.000	0.000
574	A	2415	HOH	0	-0.006	-0.017	27.799	0.004	0.004	0.000	0.000	0.000	0.000
575	A	2416	HOH	0	0.000	-0.004	27.929	0.001	0.001	0.000	0.000	0.000	0.000
576	A	2417	HOH	0	-0.062	-0.044	24.725	-0.004	-0.004	0.000	0.000	0.000	0.000
577	A	2418	HOH	0	0.043	0.031	21.022	0.011	0.011	0.000	0.000	0.000	0.000
578	A	2419	HOH	0	-0.047	-0.042	21.043	-0.027	-0.027	0.000	0.000	0.000	0.000
579	A	2420	HOH	0	-0.022	-0.024	21.186	-0.016	-0.016	0.000	0.000	0.000	0.000
580	A	2421	HOH	0	-0.018	-0.019	16.799	-0.040	-0.040	0.000	0.000	0.000	0.000
581	A	2422	HOH	0	0.030	0.015	19.066	-0.012	-0.012	0.000	0.000	0.000	0.000
582	A	2423	HOH	0	-0.044	-0.054	5.214	0.456	0.456	0.000	0.000	0.000	0.000
583	A	2424	HOH	0	-0.055	-0.046	7.575	-0.318	-0.318	0.000	0.000	0.000	0.000
584	A	2425	HOH	0	0.008	-0.011	13.483	0.085	0.085	0.000	0.000	0.000	0.000
585	A	2426	HOH	0	-0.043	-0.032	10.081	-0.021	-0.021	0.000	0.000	0.000	0.000
586	A	2427	HOH	0	0.007	-0.004	12.248	-0.047	-0.047	0.000	0.000	0.000	0.000
587	A	2428	HOH	0	-0.010	-0.002	9.746	-0.154	-0.154	0.000	0.000	0.000	0.000
588	A	2429	HOH	0	0.022	0.015	6.049	0.305	0.305	0.000	0.000	0.000	0.000
589	A	2430	HOH	0	-0.030	-0.031	9.842	0.021	0.021	0.000	0.000	0.000	0.000
590	A	2431	HOH	0	0.000	-0.011	6.977	-0.075	-0.075	0.000	0.000	0.000	0.000

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