FMO DATABASE

FMODB ID: ZYVLN

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	-3362117.00148
FMO2-HF: Nuclear repulsion	3260776.916872
FMO2-HF: Total energy	-101340.084608
FMO2-MP2: Total energy	-101619.672089

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.
-38.772	-62.356	58.85	-21.125	-14.144	0.03

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	-0.003	0.007	2.800	7.226	9.122	2.585	-1.169	-3.312	-0.003
4	A	9	ARG	1	0.928	0.954	3.291	-14.564	-13.304	0.027	-0.584	-0.704	0.004
22	A	27	GLU	-1	-0.797	-0.875	3.976	0.217	0.558	-0.001	-0.099	-0.241	-0.001
175	A	2001	HOH	0	-0.020	-0.042	1.574	-11.752	-28.044	28.978	-9.527	-3.159	0.026
176	A	2002	HOH	0	-0.009	-0.010	2.230	-4.977	-5.876	3.748	-1.151	-1.698	-0.016
177	A	2003	HOH	0	-0.015	-0.016	1.620	-6.738	-18.819	21.248	-6.522	-2.644	0.039
178	A	2004	HOH	0	0.000	0.000	3.454	0.695	1.054	0.010	-0.137	-0.234	-0.001
179	A	2005	HOH	0	-0.011	-0.011	2.327	-3.751	-3.338	2.087	-1.177	-1.323	-0.012
180	A	2006	HOH	0	0.028	0.017	2.911	-1.954	-1.056	0.168	-0.552	-0.514	-0.005
182	A	2008	HOH	0	0.016	0.009	4.970	-0.686	-0.655	-0.001	-0.001	-0.029	0.000
187	A	2013	HOH	0	0.014	0.004	5.067	0.448	0.465	-0.001	0.000	-0.017	0.000
252	A	2081	HOH	0	-0.032	-0.036	3.434	-1.414	-1.115	0.003	-0.161	-0.141	-0.001
263	A	2092	HOH	0	0.048	0.034	3.764	-0.321	-0.206	0.000	-0.041	-0.074	0.000
591	A	2432	HOH	0	0.030	0.026	4.591	1.421	1.480	-0.001	-0.004	-0.054	0.000
5	A	10	CYS	0	-0.050	-0.013	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	0.127	0.127	0.000	0.000	0.000	0.000
7	A	12	PHE	0	0.000	-0.005	12.753	-0.191	-0.191	0.000	0.000	0.000	0.000
8	A	13	ASP	-1	-0.736	-0.817	16.473	1.025	1.025	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	0.023	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	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	17	ASN	0	0.019	0.010	28.370	-0.011	-0.011	0.000	0.000	0.000	0.000
13	A	18	ASN	0	0.054	0.057	29.586	0.004	0.004	0.000	0.000	0.000	0.000
14	A	19	GLN	0	0.025	0.048	29.110	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	20	PRO	0	-0.029	-0.005	24.515	0.012	0.012	0.000	0.000	0.000	0.000
16	A	21	ALA	0	0.025	0.023	23.646	-0.022	-0.022	0.000	0.000	0.000	0.000
17	A	22	GLY	0	0.033	0.013	20.687	0.004	0.004	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.784	0.866	13.341	-1.352	-1.352	0.000	0.000	0.000	0.000
19	A	24	VAL	0	-0.030	-0.009	14.435	0.001	0.001	0.000	0.000	0.000	0.000
20	A	25	VAL	0	0.006	0.008	8.711	0.075	0.075	0.000	0.000	0.000	0.000
21	A	26	PHE	0	0.006	-0.005	10.126	-0.280	-0.280	0.000	0.000	0.000	0.000
23	A	28	LEU	0	-0.017	-0.025	6.713	-0.934	-0.934	0.000	0.000	0.000	0.000
24	A	29	PHE	0	0.011	-0.003	6.821	-0.303	-0.303	0.000	0.000	0.000	0.000
25	A	30	SER	0	0.053	-0.010	5.594	-0.163	-0.163	0.000	0.000	0.000	0.000
26	A	31	ASP	-1	-0.782	-0.848	6.873	-0.894	-0.894	0.000	0.000	0.000	0.000
27	A	32	VAL	0	0.031	0.041	8.508	0.054	0.054	0.000	0.000	0.000	0.000
28	A	33	CYS	0	-0.021	0.006	11.622	0.035	0.035	0.000	0.000	0.000	0.000
29	A	34	PRO	0	0.064	0.051	9.970	0.071	0.071	0.000	0.000	0.000	0.000
30	A	35	LYS	1	0.869	0.930	11.364	0.125	0.125	0.000	0.000	0.000	0.000
31	A	36	THR	0	0.002	-0.022	14.592	0.063	0.063	0.000	0.000	0.000	0.000
32	A	37	CYS	0	-0.042	0.004	10.403	0.117	0.117	0.000	0.000	0.000	0.000
33	A	38	GLU	-1	-0.666	-0.765	11.168	-0.102	-0.102	0.000	0.000	0.000	0.000
34	A	39	ASN	0	-0.013	-0.026	12.726	0.058	0.058	0.000	0.000	0.000	0.000
35	A	40	PHE	0	0.034	0.016	12.654	0.037	0.037	0.000	0.000	0.000	0.000
36	A	41	ARG	1	0.790	0.854	9.368	-0.076	-0.076	0.000	0.000	0.000	0.000
37	A	42	CYS	0	-0.033	-0.002	12.784	0.035	0.035	0.000	0.000	0.000	0.000
38	A	43	LEU	0	-0.024	0.021	15.630	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	44	CYS	0	-0.021	0.002	13.835	0.049	0.049	0.000	0.000	0.000	0.000
40	A	45	THR	0	-0.007	-0.022	13.228	0.005	0.005	0.000	0.000	0.000	0.000
41	A	46	GLY	0	0.051	0.059	16.168	-0.040	-0.040	0.000	0.000	0.000	0.000
42	A	47	GLU	-1	-0.698	-0.778	14.532	0.086	0.086	0.000	0.000	0.000	0.000
43	A	48	LYS	1	0.834	0.924	16.571	0.029	0.029	0.000	0.000	0.000	0.000
44	A	49	GLY	0	0.048	0.057	20.882	-0.024	-0.024	0.000	0.000	0.000	0.000
45	A	50	THR	0	0.036	0.034	24.077	0.033	0.033	0.000	0.000	0.000	0.000
46	A	51	GLY	0	-0.013	0.011	26.350	-0.019	-0.019	0.000	0.000	0.000	0.000
47	A	52	LYS	1	0.798	0.889	24.968	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	53	SER	0	-0.074	-0.028	29.267	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	54	THR	0	0.018	0.013	28.845	0.004	0.004	0.000	0.000	0.000	0.000
50	A	55	GLN	0	-0.083	-0.041	30.883	0.007	0.007	0.000	0.000	0.000	0.000
51	A	56	LYS	1	0.918	0.993	29.118	-0.146	-0.146	0.000	0.000	0.000	0.000
52	A	57	PRO	0	-0.006	0.024	25.467	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	58	LEU	0	-0.029	0.010	21.796	0.017	0.017	0.000	0.000	0.000	0.000
54	A	59	HIS	0	0.008	0.014	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	-0.021	-0.021	0.000	0.000	0.000	0.000
56	A	61	LYS	1	0.907	0.974	21.038	-0.393	-0.393	0.000	0.000	0.000	0.000
57	A	62	SER	0	0.009	0.005	22.289	-0.046	-0.046	0.000	0.000	0.000	0.000
58	A	63	OCS	-1	-0.852	-0.871	23.068	0.275	0.275	0.000	0.000	0.000	0.000
59	A	64	LEU	0	0.002	0.012	24.634	0.030	0.030	0.000	0.000	0.000	0.000
60	A	65	PHE	0	0.023	-0.003	19.595	0.006	0.006	0.000	0.000	0.000	0.000
61	A	66	HIS	0	0.015	0.034	25.537	0.002	0.002	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.895	0.968	27.523	-0.192	-0.192	0.000	0.000	0.000	0.000
63	A	68	VAL	0	-0.007	0.005	26.721	0.024	0.024	0.000	0.000	0.000	0.000
64	A	69	VAL	0	-0.008	0.016	27.821	-0.021	-0.021	0.000	0.000	0.000	0.000
65	A	70	LYS	1	0.850	0.952	28.071	-0.226	-0.226	0.000	0.000	0.000	0.000
66	A	71	ASP	-1	-0.723	-0.765	27.558	0.161	0.161	0.000	0.000	0.000	0.000
67	A	72	PHE	0	-0.045	-0.008	26.307	-0.018	-0.018	0.000	0.000	0.000	0.000
68	A	73	MET	0	-0.006	0.003	23.179	0.019	0.019	0.000	0.000	0.000	0.000
69	A	74	VAL	0	-0.001	0.021	21.772	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	75	GLN	0	0.045	0.020	22.381	0.021	0.021	0.000	0.000	0.000	0.000
71	A	76	GLY	0	0.021	0.009	22.916	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	77	GLY	0	0.018	0.015	22.498	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	78	ASP	-1	-0.760	-0.854	23.203	0.161	0.161	0.000	0.000	0.000	0.000
74	A	79	PHE	0	0.062	0.018	24.000	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	80	SER	0	-0.049	-0.020	26.863	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.827	-0.851	30.175	0.106	0.106	0.000	0.000	0.000	0.000
77	A	82	GLY	0	0.009	0.039	29.396	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	83	ASN	0	0.015	-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	29.455	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	85	ARG	1	0.847	0.945	30.531	-0.122	-0.122	0.000	0.000	0.000	0.000
81	A	86	GLY	0	0.057	0.066	30.612	-0.015	-0.015	0.000	0.000	0.000	0.000
82	A	87	GLY	0	0.012	0.006	26.757	0.009	0.009	0.000	0.000	0.000	0.000
83	A	88	GLU	-1	-0.710	-0.825	25.620	0.058	0.058	0.000	0.000	0.000	0.000
84	A	89	SER	0	-0.015	0.005	21.170	0.019	0.019	0.000	0.000	0.000	0.000
85	A	90	ILE	0	0.041	0.014	16.778	-0.016	-0.016	0.000	0.000	0.000	0.000
86	A	91	TYR	0	-0.072	-0.036	15.940	-0.041	-0.041	0.000	0.000	0.000	0.000
87	A	92	GLY	0	-0.001	0.049	22.316	-0.017	-0.017	0.000	0.000	0.000	0.000
88	A	93	GLY	0	0.023	-0.004	25.964	-0.011	-0.011	0.000	0.000	0.000	0.000
89	A	94	PHE	0	-0.005	0.001	25.119	0.011	0.011	0.000	0.000	0.000	0.000
90	A	95	PHE	0	-0.028	0.012	18.391	-0.022	-0.022	0.000	0.000	0.000	0.000
91	A	96	GLU	-1	-0.708	-0.783	22.540	-0.051	-0.051	0.000	0.000	0.000	0.000
92	A	97	ASP	-1	-0.753	-0.825	21.156	0.033	0.033	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.738	-0.814	15.062	-0.161	-0.161	0.000	0.000	0.000	0.000
94	A	99	SER	0	0.007	-0.004	16.752	-0.016	-0.016	0.000	0.000	0.000	0.000
95	A	100	PHE	0	-0.017	-0.011	18.882	0.028	0.028	0.000	0.000	0.000	0.000
96	A	101	ALA	0	0.021	0.036	16.461	0.009	0.009	0.000	0.000	0.000	0.000
97	A	102	VAL	0	-0.021	0.011	13.333	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	103	LYS	1	0.918	0.966	16.597	0.052	0.052	0.000	0.000	0.000	0.000
99	A	104	HIS	0	-0.012	-0.008	18.057	0.048	0.048	0.000	0.000	0.000	0.000
100	A	105	ASN	0	0.037	0.035	18.401	0.030	0.030	0.000	0.000	0.000	0.000
101	A	106	LYS	1	0.922	0.965	15.408	-0.112	-0.112	0.000	0.000	0.000	0.000
102	A	107	GLU	-1	-0.703	-0.767	18.776	0.263	0.263	0.000	0.000	0.000	0.000
103	A	108	PHE	0	-0.003	-0.012	15.764	0.013	0.013	0.000	0.000	0.000	0.000
104	A	109	LEU	0	-0.033	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	12.854	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	111	SER	0	0.017	-0.017	15.304	-0.065	-0.065	0.000	0.000	0.000	0.000
107	A	112	MET	0	0.017	0.052	18.020	0.057	0.057	0.000	0.000	0.000	0.000
108	A	113	ALA	0	-0.012	0.005	20.376	-0.026	-0.026	0.000	0.000	0.000	0.000
109	A	114	ASN	0	-0.039	-0.003	23.884	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	115	ARG	1	0.978	0.986	26.585	-0.067	-0.067	0.000	0.000	0.000	0.000
111	A	116	GLY	0	0.038	0.030	29.139	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	117	LYS	1	0.872	0.945	28.344	0.024	0.024	0.000	0.000	0.000	0.000
113	A	118	ASP	-1	-0.736	-0.822	25.538	-0.021	-0.021	0.000	0.000	0.000	0.000
114	A	119	THR	0	0.005	-0.009	26.459	0.003	0.003	0.000	0.000	0.000	0.000
115	A	120	ASN	0	-0.004	0.018	21.663	0.040	0.040	0.000	0.000	0.000	0.000
116	A	121	GLY	0	0.034	0.004	23.800	-0.023	-0.023	0.000	0.000	0.000	0.000
117	A	122	SER	0	0.028	0.005	21.506	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	123	GLN	0	-0.059	-0.022	21.362	0.055	0.055	0.000	0.000	0.000	0.000
119	A	124	PHE	0	0.020	0.015	18.535	-0.013	-0.013	0.000	0.000	0.000	0.000
120	A	125	PHE	0	-0.013	-0.022	19.896	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	126	ILE	0	0.017	0.016	17.150	0.028	0.028	0.000	0.000	0.000	0.000
122	A	127	THR	0	-0.068	-0.027	18.890	-0.017	-0.017	0.000	0.000	0.000	0.000
123	A	128	THR	0	-0.024	-0.028	20.033	0.040	0.040	0.000	0.000	0.000	0.000
124	A	129	LYS	1	0.855	0.945	22.517	-0.230	-0.230	0.000	0.000	0.000	0.000
125	A	130	PRO	0	-0.052	-0.001	22.364	0.007	0.007	0.000	0.000	0.000	0.000
126	A	131	THR	0	0.008	0.024	23.020	0.007	0.007	0.000	0.000	0.000	0.000
127	A	132	PRO	0	0.049	0.029	24.182	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	133	HIS	0	0.008	0.037	25.200	-0.020	-0.020	0.000	0.000	0.000	0.000
129	A	134	LEU	0	0.000	0.023	23.765	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	135	ASP	-1	-0.720	-0.826	22.207	0.043	0.043	0.000	0.000	0.000	0.000
131	A	136	GLY	0	0.001	0.002	23.468	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	137	HIS	0	-0.037	0.002	25.049	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	138	HIS	0	0.000	0.033	22.040	-0.009	-0.009	0.000	0.000	0.000	0.000
134	A	139	VAL	0	-0.015	0.010	17.267	-0.014	-0.014	0.000	0.000	0.000	0.000
135	A	140	VAL	0	0.012	0.008	14.470	0.046	0.046	0.000	0.000	0.000	0.000
136	A	141	PHE	0	-0.005	-0.022	12.739	-0.082	-0.082	0.000	0.000	0.000	0.000
137	A	142	GLY	0	0.099	0.040	10.249	0.022	0.022	0.000	0.000	0.000	0.000
138	A	143	GLN	0	-0.036	0.005	9.899	-0.218	-0.218	0.000	0.000	0.000	0.000
139	A	144	VAL	0	-0.003	0.014	10.271	0.328	0.328	0.000	0.000	0.000	0.000
140	A	145	ILE	0	-0.014	0.006	6.780	-0.144	-0.144	0.000	0.000	0.000	0.000
141	A	146	SER	0	0.021	0.019	10.645	-0.184	-0.184	0.000	0.000	0.000	0.000
142	A	147	GLY	0	0.033	0.018	13.451	0.039	0.039	0.000	0.000	0.000	0.000
143	A	148	GLN	0	0.029	0.028	14.123	-0.024	-0.024	0.000	0.000	0.000	0.000
144	A	149	GLU	-1	-0.743	-0.862	18.243	0.676	0.676	0.000	0.000	0.000	0.000
145	A	150	VAL	0	0.044	0.041	19.472	-0.058	-0.058	0.000	0.000	0.000	0.000
146	A	151	VAL	0	-0.009	0.002	17.986	-0.057	-0.057	0.000	0.000	0.000	0.000
147	A	152	ARG	1	0.723	0.839	21.178	-0.397	-0.397	0.000	0.000	0.000	0.000
148	A	153	GLU	-1	-0.746	-0.819	24.019	0.351	0.351	0.000	0.000	0.000	0.000
149	A	154	ILE	0	0.021	0.021	21.786	-0.040	-0.040	0.000	0.000	0.000	0.000
150	A	155	GLU	-1	-0.681	-0.795	24.799	0.254	0.254	0.000	0.000	0.000	0.000
151	A	156	ASN	0	0.003	0.032	26.604	-0.052	-0.052	0.000	0.000	0.000	0.000
152	A	157	GLN	0	-0.022	0.022	28.652	-0.038	-0.038	0.000	0.000	0.000	0.000
153	A	158	LYS	1	0.910	0.989	31.174	-0.175	-0.175	0.000	0.000	0.000	0.000
154	A	159	THR	0	-0.015	0.017	31.987	0.009	0.009	0.000	0.000	0.000	0.000
155	A	160	ASP	-1	-0.706	-0.816	34.950	0.154	0.154	0.000	0.000	0.000	0.000
156	A	161	ALA	0	0.036	0.021	37.178	0.001	0.001	0.000	0.000	0.000	0.000
157	A	162	ALA	0	-0.013	0.007	35.832	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	163	SER	0	-0.010	-0.002	32.133	0.006	0.006	0.000	0.000	0.000	0.000
159	A	164	LYS	1	0.832	0.939	31.749	-0.189	-0.189	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	0.059	0.026	32.356	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	167	ALA	0	-0.002	0.017	31.500	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	168	GLU	-1	-0.711	-0.791	29.230	0.286	0.286	0.000	0.000	0.000	0.000
164	A	169	VAL	0	0.010	0.001	24.599	0.018	0.018	0.000	0.000	0.000	0.000
165	A	170	ARG	1	0.836	0.908	25.561	-0.341	-0.341	0.000	0.000	0.000	0.000
166	A	171	ILE	0	-0.012	-0.004	19.489	0.040	0.040	0.000	0.000	0.000	0.000
167	A	172	LEU	0	-0.018	-0.005	22.185	-0.036	-0.036	0.000	0.000	0.000	0.000
168	A	173	SER	0	0.016	0.008	19.115	-0.068	-0.068	0.000	0.000	0.000	0.000
169	A	174	CYS	0	-0.068	-0.019	16.289	0.021	0.021	0.000	0.000	0.000	0.000
170	A	175	GLY	0	0.052	0.048	14.151	-0.147	-0.147	0.000	0.000	0.000	0.000
171	A	176	GLU	-1	-0.695	-0.784	7.463	1.126	1.126	0.000	0.000	0.000	0.000
172	A	177	LEU	0	-0.037	0.024	7.192	-0.621	-0.621	0.000	0.000	0.000	0.000
173	A	1001	merge:A:MG	2	1.583	1.752	23.211	0.117	0.117	0.000	0.000	0.000	0.000
174	A	1002	merge:A:MG	2	1.581	1.734	27.812	-0.168	-0.168	0.000	0.000	0.000	0.000
181	A	2007	HOH	0	0.000	0.000	6.541	-0.173	-0.173	0.000	0.000	0.000	0.000
183	A	2009	HOH	0	0.008	0.001	12.704	0.137	0.137	0.000	0.000	0.000	0.000
184	A	2010	HOH	0	0.038	0.025	20.106	0.031	0.031	0.000	0.000	0.000	0.000
185	A	2011	HOH	0	-0.055	-0.041	22.261	-0.025	-0.025	0.000	0.000	0.000	0.000
186	A	2012	HOH	0	-0.014	-0.018	9.840	0.139	0.139	0.000	0.000	0.000	0.000
188	A	2014	HOH	0	0.018	0.006	8.916	0.393	0.393	0.000	0.000	0.000	0.000
189	A	2015	HOH	0	-0.006	0.003	27.266	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	2016	HOH	0	0.003	0.000	25.011	-0.017	-0.017	0.000	0.000	0.000	0.000
191	A	2017	HOH	0	-0.020	-0.021	20.555	-0.017	-0.017	0.000	0.000	0.000	0.000
192	A	2018	HOH	0	-0.004	-0.001	22.518	-0.020	-0.020	0.000	0.000	0.000	0.000
193	A	2019	HOH	0	-0.030	-0.022	33.217	0.003	0.003	0.000	0.000	0.000	0.000
194	A	2020	HOH	0	-0.003	-0.014	34.189	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	2021	HOH	0	0.025	0.007	13.978	0.095	0.095	0.000	0.000	0.000	0.000
196	A	2022	HOH	0	-0.028	-0.015	17.826	0.038	0.038	0.000	0.000	0.000	0.000
197	A	2023	HOH	0	0.022	0.016	16.566	-0.019	-0.019	0.000	0.000	0.000	0.000
198	A	2024	HOH	0	-0.028	-0.025	19.091	-0.039	-0.039	0.000	0.000	0.000	0.000
199	A	2025	HOH	0	0.020	0.020	20.103	-0.026	-0.026	0.000	0.000	0.000	0.000
200	A	2027	HOH	0	0.012	0.003	28.967	0.004	0.004	0.000	0.000	0.000	0.000
201	A	2029	HOH	0	-0.011	-0.011	34.345	0.004	0.004	0.000	0.000	0.000	0.000
202	A	2030	HOH	0	-0.005	-0.003	31.050	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	2031	HOH	0	-0.002	-0.001	31.313	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	2032	HOH	0	-0.026	-0.031	18.997	-0.035	-0.035	0.000	0.000	0.000	0.000
205	A	2033	HOH	0	-0.029	-0.026	5.927	0.097	0.097	0.000	0.000	0.000	0.000
206	A	2034	HOH	0	-0.043	-0.035	7.639	0.028	0.028	0.000	0.000	0.000	0.000
207	A	2035	HOH	0	-0.029	-0.032	30.875	0.003	0.003	0.000	0.000	0.000	0.000
208	A	2036	HOH	0	0.002	-0.012	21.235	-0.024	-0.024	0.000	0.000	0.000	0.000
209	A	2037	HOH	0	0.025	0.022	8.264	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	2038	HOH	0	0.021	0.016	36.687	0.001	0.001	0.000	0.000	0.000	0.000
211	A	2039	HOH	0	-0.013	-0.012	34.052	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	2040	HOH	0	-0.032	-0.030	29.503	0.004	0.004	0.000	0.000	0.000	0.000
213	A	2041	HOH	0	0.047	0.036	28.714	0.003	0.003	0.000	0.000	0.000	0.000
214	A	2042	HOH	0	-0.026	-0.023	32.933	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	2043	HOH	0	-0.081	-0.066	30.934	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	2044	HOH	0	0.032	0.018	16.062	0.033	0.033	0.000	0.000	0.000	0.000
217	A	2045	HOH	0	-0.048	-0.040	21.789	-0.009	-0.009	0.000	0.000	0.000	0.000
218	A	2046	HOH	0	-0.001	0.006	19.900	-0.026	-0.026	0.000	0.000	0.000	0.000
219	A	2047	HOH	0	-0.028	-0.020	25.308	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	2048	HOH	0	-0.034	-0.027	22.609	-0.009	-0.009	0.000	0.000	0.000	0.000
221	A	2049	HOH	0	-0.035	-0.023	22.188	0.011	0.011	0.000	0.000	0.000	0.000
222	A	2050	HOH	0	0.025	0.010	24.063	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	2051	HOH	0	-0.040	-0.033	30.476	0.000	0.000	0.000	0.000	0.000	0.000
224	A	2052	HOH	0	-0.051	-0.049	29.366	-0.012	-0.012	0.000	0.000	0.000	0.000
225	A	2053	HOH	0	0.012	0.003	29.660	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	2054	HOH	0	0.032	0.011	32.451	0.004	0.004	0.000	0.000	0.000	0.000
227	A	2055	HOH	0	0.048	0.046	22.817	0.011	0.011	0.000	0.000	0.000	0.000
228	A	2056	HOH	0	0.004	0.001	28.570	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	2057	HOH	0	-0.021	-0.020	27.301	-0.016	-0.016	0.000	0.000	0.000	0.000
230	A	2058	HOH	0	-0.009	-0.010	25.481	0.004	0.004	0.000	0.000	0.000	0.000
231	A	2059	HOH	0	-0.017	-0.019	37.022	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	2060	HOH	0	0.014	0.010	35.730	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	2061	HOH	0	-0.012	0.002	36.036	0.003	0.003	0.000	0.000	0.000	0.000
234	A	2062	HOH	0	-0.018	-0.019	27.206	0.009	0.009	0.000	0.000	0.000	0.000
235	A	2063	HOH	0	-0.014	-0.001	21.259	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	2064	HOH	0	0.017	0.014	36.130	0.004	0.004	0.000	0.000	0.000	0.000
237	A	2065	HOH	0	-0.022	-0.013	33.425	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	2066	HOH	0	-0.017	-0.008	34.013	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	2067	HOH	0	0.031	0.036	33.910	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	2068	HOH	0	-0.008	-0.004	22.706	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	2069	HOH	0	0.017	0.003	18.420	-0.026	-0.026	0.000	0.000	0.000	0.000
242	A	2070	HOH	0	0.012	0.014	18.172	-0.019	-0.019	0.000	0.000	0.000	0.000
243	A	2071	HOH	0	-0.008	0.003	11.544	-0.091	-0.091	0.000	0.000	0.000	0.000
244	A	2072	HOH	0	-0.004	-0.004	16.049	0.016	0.016	0.000	0.000	0.000	0.000
245	A	2073	HOH	0	0.026	0.020	13.529	-0.018	-0.018	0.000	0.000	0.000	0.000
246	A	2074	HOH	0	0.013	0.008	25.635	0.010	0.010	0.000	0.000	0.000	0.000
247	A	2076	HOH	0	0.028	0.030	29.821	0.001	0.001	0.000	0.000	0.000	0.000
248	A	2077	HOH	0	-0.013	-0.036	29.262	-0.010	-0.010	0.000	0.000	0.000	0.000
249	A	2078	HOH	0	-0.018	-0.005	26.135	0.003	0.003	0.000	0.000	0.000	0.000
250	A	2079	HOH	0	0.033	0.028	34.603	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	2080	HOH	0	-0.031	-0.019	25.892	-0.008	-0.008	0.000	0.000	0.000	0.000
253	A	2082	HOH	0	0.004	0.012	34.234	0.001	0.001	0.000	0.000	0.000	0.000
254	A	2083	HOH	0	0.009	0.005	33.851	0.001	0.001	0.000	0.000	0.000	0.000
255	A	2084	HOH	0	0.004	0.003	32.559	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	2085	HOH	0	-0.040	-0.031	30.313	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	2086	HOH	0	-0.004	-0.007	32.821	0.002	0.002	0.000	0.000	0.000	0.000
258	A	2087	HOH	0	0.002	-0.009	31.356	0.003	0.003	0.000	0.000	0.000	0.000
259	A	2088	HOH	0	-0.067	-0.039	28.455	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	2089	HOH	0	-0.004	-0.002	34.508	0.003	0.003	0.000	0.000	0.000	0.000
261	A	2090	HOH	0	0.010	-0.010	25.462	0.001	0.001	0.000	0.000	0.000	0.000
262	A	2091	HOH	0	-0.012	-0.019	30.584	0.001	0.001	0.000	0.000	0.000	0.000
264	A	2093	HOH	0	-0.003	-0.009	8.426	-0.048	-0.048	0.000	0.000	0.000	0.000
265	A	2094	HOH	0	0.013	0.005	30.071	-0.006	-0.006	0.000	0.000	0.000	0.000
266	A	2095	HOH	0	-0.021	-0.024	10.353	-0.029	-0.029	0.000	0.000	0.000	0.000
267	A	2096	HOH	0	-0.008	-0.007	12.846	-0.018	-0.018	0.000	0.000	0.000	0.000
268	A	2097	HOH	0	-0.003	0.001	10.575	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	2098	HOH	0	-0.018	-0.026	12.142	0.018	0.018	0.000	0.000	0.000	0.000
270	A	2099	HOH	0	0.006	0.009	14.899	-0.014	-0.014	0.000	0.000	0.000	0.000
271	A	2100	HOH	0	0.000	-0.004	35.856	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	2101	HOH	0	-0.019	-0.020	8.973	0.022	0.022	0.000	0.000	0.000	0.000
273	A	2102	HOH	0	-0.024	-0.024	20.093	0.003	0.003	0.000	0.000	0.000	0.000
274	A	2103	HOH	0	0.067	0.050	21.897	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	2104	HOH	0	0.025	0.009	21.173	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	2105	HOH	0	-0.040	-0.044	22.396	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	2106	HOH	0	-0.007	-0.029	21.530	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	2107	HOH	0	0.016	0.003	18.587	0.000	0.000	0.000	0.000	0.000	0.000
279	A	2108	HOH	0	-0.021	-0.029	16.739	-0.006	-0.006	0.000	0.000	0.000	0.000
280	A	2109	HOH	0	-0.020	-0.033	25.549	0.002	0.002	0.000	0.000	0.000	0.000
281	A	2110	HOH	0	0.009	0.016	28.255	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	2111	HOH	0	0.005	-0.010	18.924	0.006	0.006	0.000	0.000	0.000	0.000
283	A	2112	HOH	0	-0.010	-0.019	14.319	0.022	0.022	0.000	0.000	0.000	0.000
284	A	2113	HOH	0	0.003	0.001	8.865	-0.056	-0.056	0.000	0.000	0.000	0.000
285	A	2114	HOH	0	-0.053	-0.043	10.871	0.009	0.009	0.000	0.000	0.000	0.000
286	A	2115	HOH	0	-0.034	-0.041	9.182	0.054	0.054	0.000	0.000	0.000	0.000
287	A	2116	HOH	0	-0.018	-0.012	10.250	0.028	0.028	0.000	0.000	0.000	0.000
288	A	2117	HOH	0	-0.025	-0.021	14.871	-0.017	-0.017	0.000	0.000	0.000	0.000
289	A	2119	HOH	0	-0.015	-0.021	23.579	-0.008	-0.008	0.000	0.000	0.000	0.000
290	A	2120	HOH	0	0.031	0.027	24.708	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	2121	HOH	0	0.003	-0.010	24.212	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	2122	HOH	0	0.021	0.017	25.313	0.004	0.004	0.000	0.000	0.000	0.000
293	A	2123	HOH	0	0.003	0.001	25.830	0.003	0.003	0.000	0.000	0.000	0.000
294	A	2124	HOH	0	-0.003	0.000	10.035	0.000	0.000	0.000	0.000	0.000	0.000
295	A	2126	HOH	0	-0.036	-0.020	32.338	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	2127	HOH	0	0.000	0.010	29.890	0.004	0.004	0.000	0.000	0.000	0.000
297	A	2128	HOH	0	-0.020	-0.018	32.793	0.001	0.001	0.000	0.000	0.000	0.000
298	A	2129	HOH	0	-0.013	-0.012	16.054	0.061	0.061	0.000	0.000	0.000	0.000
299	A	2130	HOH	0	0.040	0.020	18.631	0.036	0.036	0.000	0.000	0.000	0.000
300	A	2131	HOH	0	-0.049	-0.040	17.868	-0.028	-0.028	0.000	0.000	0.000	0.000
301	A	2132	HOH	0	-0.005	-0.001	21.811	-0.018	-0.018	0.000	0.000	0.000	0.000
302	A	2133	HOH	0	-0.035	-0.032	22.283	0.012	0.012	0.000	0.000	0.000	0.000
303	A	2134	HOH	0	-0.032	-0.037	21.777	-0.011	-0.011	0.000	0.000	0.000	0.000
304	A	2135	HOH	0	-0.015	-0.021	14.674	0.017	0.017	0.000	0.000	0.000	0.000
305	A	2136	HOH	0	0.009	-0.010	15.261	0.004	0.004	0.000	0.000	0.000	0.000
306	A	2137	HOH	0	-0.044	-0.036	13.514	-0.039	-0.039	0.000	0.000	0.000	0.000
307	A	2138	HOH	0	-0.004	0.009	12.312	0.014	0.014	0.000	0.000	0.000	0.000
308	A	2139	HOH	0	-0.013	-0.014	20.670	-0.014	-0.014	0.000	0.000	0.000	0.000
309	A	2140	HOH	0	0.006	-0.015	27.500	0.006	0.006	0.000	0.000	0.000	0.000
310	A	2141	HOH	0	-0.024	-0.025	19.813	0.001	0.001	0.000	0.000	0.000	0.000
311	A	2142	HOH	0	-0.004	0.003	17.611	-0.017	-0.017	0.000	0.000	0.000	0.000
312	A	2143	HOH	0	0.007	0.003	22.229	-0.010	-0.010	0.000	0.000	0.000	0.000
313	A	2144	HOH	0	-0.012	-0.020	18.763	-0.003	-0.003	0.000	0.000	0.000	0.000
314	A	2145	HOH	0	-0.003	-0.005	22.373	0.001	0.001	0.000	0.000	0.000	0.000
315	A	2146	HOH	0	-0.019	-0.018	28.652	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	2147	HOH	0	-0.003	-0.005	29.941	0.003	0.003	0.000	0.000	0.000	0.000
317	A	2148	HOH	0	-0.017	-0.024	30.601	0.004	0.004	0.000	0.000	0.000	0.000
318	A	2149	HOH	0	-0.010	-0.031	28.024	0.008	0.008	0.000	0.000	0.000	0.000
319	A	2150	HOH	0	0.014	0.009	26.429	-0.005	-0.005	0.000	0.000	0.000	0.000
320	A	2151	HOH	0	0.016	0.013	27.835	-0.007	-0.007	0.000	0.000	0.000	0.000
321	A	2152	HOH	0	-0.015	-0.009	24.166	-0.009	-0.009	0.000	0.000	0.000	0.000
322	A	2153	HOH	0	0.007	0.013	26.001	0.007	0.007	0.000	0.000	0.000	0.000
323	A	2154	HOH	0	-0.026	-0.022	29.955	-0.006	-0.006	0.000	0.000	0.000	0.000
324	A	2155	HOH	0	0.022	0.009	33.038	0.003	0.003	0.000	0.000	0.000	0.000
325	A	2156	HOH	0	-0.035	-0.034	28.540	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	2157	HOH	0	0.025	0.016	23.195	0.003	0.003	0.000	0.000	0.000	0.000
327	A	2158	HOH	0	-0.005	-0.015	27.746	0.006	0.006	0.000	0.000	0.000	0.000
328	A	2159	HOH	0	-0.029	-0.020	33.487	0.001	0.001	0.000	0.000	0.000	0.000
329	A	2160	HOH	0	-0.011	-0.019	29.505	0.003	0.003	0.000	0.000	0.000	0.000
330	A	2161	HOH	0	0.001	0.001	27.506	-0.004	-0.004	0.000	0.000	0.000	0.000
331	A	2162	HOH	0	0.023	0.012	26.063	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	2163	HOH	0	0.001	0.006	26.938	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	2164	HOH	0	-0.009	-0.031	24.806	0.006	0.006	0.000	0.000	0.000	0.000
334	A	2165	HOH	0	0.008	0.002	30.828	0.003	0.003	0.000	0.000	0.000	0.000
335	A	2166	HOH	0	0.011	0.022	33.066	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	2167	HOH	0	-0.006	-0.011	34.626	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	2168	HOH	0	0.014	0.007	34.692	0.002	0.002	0.000	0.000	0.000	0.000
338	A	2169	HOH	0	-0.026	-0.021	33.142	0.002	0.002	0.000	0.000	0.000	0.000
339	A	2170	HOH	0	0.015	0.004	32.015	-0.004	-0.004	0.000	0.000	0.000	0.000
340	A	2171	HOH	0	-0.037	-0.027	34.695	-0.004	-0.004	0.000	0.000	0.000	0.000
341	A	2172	HOH	0	-0.003	-0.008	34.408	0.004	0.004	0.000	0.000	0.000	0.000
342	A	2173	HOH	0	-0.012	-0.018	7.985	0.252	0.252	0.000	0.000	0.000	0.000
343	A	2174	HOH	0	0.022	0.022	10.248	0.170	0.170	0.000	0.000	0.000	0.000
344	A	2175	HOH	0	0.001	0.001	18.138	0.011	0.011	0.000	0.000	0.000	0.000
345	A	2177	HOH	0	-0.023	-0.016	35.187	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	2178	HOH	0	0.008	0.002	24.275	0.013	0.013	0.000	0.000	0.000	0.000
347	A	2179	HOH	0	0.025	0.024	26.293	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	2180	HOH	0	-0.026	-0.028	22.275	0.024	0.024	0.000	0.000	0.000	0.000
349	A	2181	HOH	0	0.025	0.028	23.457	0.006	0.006	0.000	0.000	0.000	0.000
350	A	2182	HOH	0	-0.012	-0.008	30.626	0.007	0.007	0.000	0.000	0.000	0.000
351	A	2183	HOH	0	-0.044	-0.040	33.472	0.002	0.002	0.000	0.000	0.000	0.000
352	A	2184	HOH	0	0.013	0.009	30.172	0.003	0.003	0.000	0.000	0.000	0.000
353	A	2185	HOH	0	-0.027	-0.021	28.765	-0.008	-0.008	0.000	0.000	0.000	0.000
354	A	2186	HOH	0	-0.006	-0.011	31.178	-0.006	-0.006	0.000	0.000	0.000	0.000
355	A	2187	HOH	0	0.002	0.001	31.604	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	2188	HOH	0	-0.046	-0.058	33.248	0.003	0.003	0.000	0.000	0.000	0.000
357	A	2189	HOH	0	-0.009	-0.011	32.679	-0.006	-0.006	0.000	0.000	0.000	0.000
358	A	2190	HOH	0	-0.010	-0.003	33.588	0.000	0.000	0.000	0.000	0.000	0.000
359	A	2191	HOH	0	-0.021	-0.017	34.523	-0.004	-0.004	0.000	0.000	0.000	0.000
360	A	2192	HOH	0	-0.030	-0.031	32.472	0.003	0.003	0.000	0.000	0.000	0.000
361	A	2193	HOH	0	-0.036	-0.023	35.726	-0.006	-0.006	0.000	0.000	0.000	0.000
362	A	2194	HOH	0	0.000	0.013	26.325	-0.012	-0.012	0.000	0.000	0.000	0.000
363	A	2195	HOH	0	0.013	0.004	40.428	0.001	0.001	0.000	0.000	0.000	0.000
364	A	2196	HOH	0	-0.010	-0.012	25.838	0.010	0.010	0.000	0.000	0.000	0.000
365	A	2197	HOH	0	-0.034	-0.042	18.775	-0.025	-0.025	0.000	0.000	0.000	0.000
366	A	2198	HOH	0	0.000	-0.015	23.884	-0.011	-0.011	0.000	0.000	0.000	0.000
367	A	2199	HOH	0	-0.006	-0.007	17.818	-0.033	-0.033	0.000	0.000	0.000	0.000
368	A	2200	HOH	0	0.000	0.000	23.726	-0.012	-0.012	0.000	0.000	0.000	0.000
369	A	2201	HOH	0	-0.029	-0.019	35.618	-0.003	-0.003	0.000	0.000	0.000	0.000
370	A	2202	HOH	0	0.021	0.011	29.981	0.008	0.008	0.000	0.000	0.000	0.000
371	A	2203	HOH	0	0.026	0.018	24.891	0.016	0.016	0.000	0.000	0.000	0.000
372	A	2204	HOH	0	-0.008	-0.003	25.257	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	2205	HOH	0	-0.001	0.001	26.898	0.005	0.005	0.000	0.000	0.000	0.000
374	A	2206	HOH	0	0.009	0.004	26.109	0.011	0.011	0.000	0.000	0.000	0.000
375	A	2207	HOH	0	0.000	-0.006	28.428	-0.008	-0.008	0.000	0.000	0.000	0.000
376	A	2208	HOH	0	-0.058	-0.045	28.270	0.001	0.001	0.000	0.000	0.000	0.000
377	A	2209	HOH	0	-0.021	-0.018	14.582	-0.058	-0.058	0.000	0.000	0.000	0.000
378	A	2210	HOH	0	-0.021	-0.018	8.667	-0.150	-0.150	0.000	0.000	0.000	0.000
379	A	2211	HOH	0	0.000	0.005	12.148	-0.008	-0.008	0.000	0.000	0.000	0.000
380	A	2212	HOH	0	0.027	0.025	11.680	-0.031	-0.031	0.000	0.000	0.000	0.000
381	A	2213	HOH	0	0.018	-0.009	27.151	-0.003	-0.003	0.000	0.000	0.000	0.000
382	A	2214	HOH	0	-0.020	-0.021	24.388	-0.012	-0.012	0.000	0.000	0.000	0.000
383	A	2215	HOH	0	-0.008	-0.022	26.494	-0.009	-0.009	0.000	0.000	0.000	0.000
384	A	2216	HOH	0	0.013	0.007	11.644	0.100	0.100	0.000	0.000	0.000	0.000
385	A	2217	HOH	0	-0.003	-0.023	26.179	-0.007	-0.007	0.000	0.000	0.000	0.000
386	A	2218	HOH	0	-0.009	-0.015	31.811	-0.003	-0.003	0.000	0.000	0.000	0.000
387	A	2219	HOH	0	-0.024	-0.023	29.782	0.006	0.006	0.000	0.000	0.000	0.000
388	A	2220	HOH	0	0.008	0.004	24.194	-0.008	-0.008	0.000	0.000	0.000	0.000
389	A	2222	HOH	0	-0.003	-0.013	27.527	-0.003	-0.003	0.000	0.000	0.000	0.000
390	A	2223	HOH	0	0.002	0.000	35.376	0.004	0.004	0.000	0.000	0.000	0.000
391	A	2224	HOH	0	0.008	-0.016	32.193	-0.004	-0.004	0.000	0.000	0.000	0.000
392	A	2225	HOH	0	-0.019	-0.019	32.597	-0.003	-0.003	0.000	0.000	0.000	0.000
393	A	2226	HOH	0	0.006	-0.013	31.883	-0.003	-0.003	0.000	0.000	0.000	0.000
394	A	2227	HOH	0	-0.008	-0.016	31.922	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	2228	HOH	0	-0.046	-0.044	26.690	-0.009	-0.009	0.000	0.000	0.000	0.000
396	A	2229	HOH	0	0.013	-0.018	31.064	-0.004	-0.004	0.000	0.000	0.000	0.000
397	A	2230	HOH	0	-0.026	-0.021	32.640	-0.002	-0.002	0.000	0.000	0.000	0.000
398	A	2231	HOH	0	-0.043	-0.029	32.488	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	2232	HOH	0	0.020	-0.001	28.247	-0.003	-0.003	0.000	0.000	0.000	0.000
400	A	2233	HOH	0	-0.011	-0.015	31.583	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	2234	HOH	0	-0.019	-0.030	29.938	0.003	0.003	0.000	0.000	0.000	0.000
402	A	2235	HOH	0	-0.023	-0.047	26.892	0.002	0.002	0.000	0.000	0.000	0.000
403	A	2236	HOH	0	-0.007	0.002	32.072	-0.003	-0.003	0.000	0.000	0.000	0.000
404	A	2237	HOH	0	0.035	0.013	23.496	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	2238	HOH	0	-0.010	-0.012	28.873	0.006	0.006	0.000	0.000	0.000	0.000
406	A	2239	HOH	0	0.053	0.044	27.925	0.001	0.001	0.000	0.000	0.000	0.000
407	A	2240	HOH	0	0.035	0.035	24.648	-0.011	-0.011	0.000	0.000	0.000	0.000
408	A	2241	HOH	0	0.031	0.016	28.289	-0.007	-0.007	0.000	0.000	0.000	0.000
409	A	2242	HOH	0	-0.009	-0.015	32.984	0.002	0.002	0.000	0.000	0.000	0.000
410	A	2243	HOH	0	-0.023	-0.024	36.052	-0.003	-0.003	0.000	0.000	0.000	0.000
411	A	2244	HOH	0	-0.061	-0.054	34.032	-0.003	-0.003	0.000	0.000	0.000	0.000
412	A	2245	HOH	0	-0.040	-0.032	36.919	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	2246	HOH	0	-0.009	-0.006	32.174	0.004	0.004	0.000	0.000	0.000	0.000
414	A	2247	HOH	0	0.018	0.004	34.604	-0.003	-0.003	0.000	0.000	0.000	0.000
415	A	2248	HOH	0	0.000	-0.004	30.632	-0.007	-0.007	0.000	0.000	0.000	0.000
416	A	2249	HOH	0	-0.050	-0.056	32.536	0.006	0.006	0.000	0.000	0.000	0.000
417	A	2250	HOH	0	-0.005	-0.008	32.026	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	2251	HOH	0	-0.032	-0.015	31.990	0.001	0.001	0.000	0.000	0.000	0.000
419	A	2252	HOH	0	0.010	0.001	34.647	-0.003	-0.003	0.000	0.000	0.000	0.000
420	A	2253	HOH	0	-0.011	-0.004	36.528	-0.003	-0.003	0.000	0.000	0.000	0.000
421	A	2254	HOH	0	0.027	0.012	42.161	0.002	0.002	0.000	0.000	0.000	0.000
422	A	2255	HOH	0	-0.007	-0.007	30.129	-0.006	-0.006	0.000	0.000	0.000	0.000
423	A	2256	HOH	0	-0.047	-0.037	33.771	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	2257	HOH	0	-0.005	-0.007	26.050	0.007	0.007	0.000	0.000	0.000	0.000
425	A	2258	HOH	0	0.000	-0.009	30.308	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	2259	HOH	0	0.002	0.004	29.038	-0.006	-0.006	0.000	0.000	0.000	0.000
427	A	2260	HOH	0	-0.005	-0.012	24.852	0.001	0.001	0.000	0.000	0.000	0.000
428	A	2261	HOH	0	0.048	0.033	18.471	-0.006	-0.006	0.000	0.000	0.000	0.000
429	A	2262	HOH	0	0.021	0.012	20.873	-0.006	-0.006	0.000	0.000	0.000	0.000
430	A	2263	HOH	0	0.004	-0.008	23.188	-0.003	-0.003	0.000	0.000	0.000	0.000
431	A	2264	HOH	0	-0.019	-0.031	24.320	-0.008	-0.008	0.000	0.000	0.000	0.000
432	A	2265	HOH	0	-0.010	-0.011	26.453	-0.003	-0.003	0.000	0.000	0.000	0.000
433	A	2266	HOH	0	-0.025	-0.023	24.717	-0.008	-0.008	0.000	0.000	0.000	0.000
434	A	2267	HOH	0	-0.049	-0.053	27.387	-0.002	-0.002	0.000	0.000	0.000	0.000
435	A	2269	HOH	0	0.034	0.027	18.840	-0.004	-0.004	0.000	0.000	0.000	0.000
436	A	2270	HOH	0	0.033	0.037	24.105	-0.004	-0.004	0.000	0.000	0.000	0.000
437	A	2271	HOH	0	0.003	0.001	22.084	-0.009	-0.009	0.000	0.000	0.000	0.000
438	A	2272	HOH	0	0.014	0.024	28.217	-0.003	-0.003	0.000	0.000	0.000	0.000
439	A	2273	HOH	0	-0.023	-0.017	25.482	-0.003	-0.003	0.000	0.000	0.000	0.000
440	A	2274	HOH	0	-0.024	-0.030	25.979	-0.002	-0.002	0.000	0.000	0.000	0.000
441	A	2275	HOH	0	-0.014	-0.005	21.873	-0.008	-0.008	0.000	0.000	0.000	0.000
442	A	2276	HOH	0	-0.028	-0.025	25.049	0.005	0.005	0.000	0.000	0.000	0.000
443	A	2277	HOH	0	-0.011	-0.019	26.043	-0.006	-0.006	0.000	0.000	0.000	0.000
444	A	2278	HOH	0	-0.019	-0.016	20.469	0.004	0.004	0.000	0.000	0.000	0.000
445	A	2279	HOH	0	-0.053	-0.041	15.276	-0.003	-0.003	0.000	0.000	0.000	0.000
446	A	2280	HOH	0	-0.052	-0.060	16.858	0.001	0.001	0.000	0.000	0.000	0.000
447	A	2281	HOH	0	0.008	0.009	19.006	-0.009	-0.009	0.000	0.000	0.000	0.000
448	A	2282	HOH	0	0.011	0.030	14.871	0.019	0.019	0.000	0.000	0.000	0.000
449	A	2283	HOH	0	-0.029	-0.025	20.915	0.001	0.001	0.000	0.000	0.000	0.000
450	A	2284	HOH	0	0.059	0.039	20.777	-0.003	-0.003	0.000	0.000	0.000	0.000
451	A	2285	HOH	0	0.004	-0.013	15.786	-0.021	-0.021	0.000	0.000	0.000	0.000
452	A	2286	HOH	0	-0.016	-0.006	18.249	-0.015	-0.015	0.000	0.000	0.000	0.000
453	A	2287	HOH	0	-0.015	-0.026	18.166	0.009	0.009	0.000	0.000	0.000	0.000
454	A	2288	HOH	0	0.036	0.022	23.930	0.004	0.004	0.000	0.000	0.000	0.000
455	A	2289	HOH	0	-0.006	-0.008	16.256	0.004	0.004	0.000	0.000	0.000	0.000
456	A	2290	HOH	0	-0.009	-0.013	16.326	-0.019	-0.019	0.000	0.000	0.000	0.000
457	A	2291	HOH	0	0.011	0.001	22.467	-0.008	-0.008	0.000	0.000	0.000	0.000
458	A	2292	HOH	0	-0.010	-0.020	19.887	-0.005	-0.005	0.000	0.000	0.000	0.000
459	A	2293	HOH	0	-0.011	-0.016	22.563	-0.008	-0.008	0.000	0.000	0.000	0.000
460	A	2294	HOH	0	-0.041	-0.019	18.243	-0.019	-0.019	0.000	0.000	0.000	0.000
461	A	2295	HOH	0	0.018	0.000	20.799	-0.011	-0.011	0.000	0.000	0.000	0.000
462	A	2296	HOH	0	-0.035	-0.032	15.578	-0.026	-0.026	0.000	0.000	0.000	0.000
463	A	2297	HOH	0	-0.036	-0.046	23.463	0.008	0.008	0.000	0.000	0.000	0.000
464	A	2298	HOH	0	0.013	0.021	21.868	0.001	0.001	0.000	0.000	0.000	0.000
465	A	2299	HOH	0	0.013	0.009	14.281	0.027	0.027	0.000	0.000	0.000	0.000
466	A	2300	HOH	0	0.003	-0.003	17.778	0.018	0.018	0.000	0.000	0.000	0.000
467	A	2301	HOH	0	0.005	-0.002	23.822	0.011	0.011	0.000	0.000	0.000	0.000
468	A	2302	HOH	0	0.004	-0.012	22.414	0.006	0.006	0.000	0.000	0.000	0.000
469	A	2303	HOH	0	-0.031	-0.043	21.239	-0.009	-0.009	0.000	0.000	0.000	0.000
470	A	2304	HOH	0	0.004	-0.010	23.212	-0.010	-0.010	0.000	0.000	0.000	0.000
471	A	2305	HOH	0	0.026	0.003	26.525	-0.009	-0.009	0.000	0.000	0.000	0.000
472	A	2306	HOH	0	0.001	-0.009	29.942	-0.003	-0.003	0.000	0.000	0.000	0.000
473	A	2307	HOH	0	0.000	0.012	28.440	-0.008	-0.008	0.000	0.000	0.000	0.000
474	A	2310	HOH	0	-0.007	-0.006	27.704	0.000	0.000	0.000	0.000	0.000	0.000
475	A	2311	HOH	0	-0.032	-0.029	32.038	-0.003	-0.003	0.000	0.000	0.000	0.000
476	A	2312	HOH	0	-0.003	-0.001	35.265	0.003	0.003	0.000	0.000	0.000	0.000
477	A	2313	HOH	0	-0.035	-0.031	33.485	-0.001	-0.001	0.000	0.000	0.000	0.000
478	A	2314	HOH	0	0.006	0.003	32.520	-0.001	-0.001	0.000	0.000	0.000	0.000
479	A	2315	HOH	0	0.030	0.022	37.439	0.002	0.002	0.000	0.000	0.000	0.000
480	A	2317	HOH	0	-0.013	-0.011	30.943	0.003	0.003	0.000	0.000	0.000	0.000
481	A	2318	HOH	0	0.028	0.021	32.766	0.001	0.001	0.000	0.000	0.000	0.000
482	A	2319	HOH	0	0.004	-0.014	30.547	-0.002	-0.002	0.000	0.000	0.000	0.000
483	A	2320	HOH	0	0.049	0.025	29.223	0.004	0.004	0.000	0.000	0.000	0.000
484	A	2321	HOH	0	0.007	0.016	27.911	0.005	0.005	0.000	0.000	0.000	0.000
485	A	2324	HOH	0	0.010	0.002	28.927	-0.003	-0.003	0.000	0.000	0.000	0.000
486	A	2325	HOH	0	-0.022	-0.026	26.275	-0.003	-0.003	0.000	0.000	0.000	0.000
487	A	2326	HOH	0	-0.023	-0.015	29.359	-0.001	-0.001	0.000	0.000	0.000	0.000
488	A	2327	HOH	0	0.009	0.001	25.712	0.002	0.002	0.000	0.000	0.000	0.000
489	A	2328	HOH	0	-0.003	-0.022	22.485	0.005	0.005	0.000	0.000	0.000	0.000
490	A	2329	HOH	0	0.028	0.022	27.399	0.004	0.004	0.000	0.000	0.000	0.000
491	A	2330	HOH	0	0.023	0.013	27.076	0.007	0.007	0.000	0.000	0.000	0.000
492	A	2331	HOH	0	-0.024	-0.031	26.977	-0.005	-0.005	0.000	0.000	0.000	0.000
493	A	2332	HOH	0	-0.008	-0.002	26.795	-0.003	-0.003	0.000	0.000	0.000	0.000
494	A	2333	HOH	0	-0.026	-0.014	27.375	0.001	0.001	0.000	0.000	0.000	0.000
495	A	2334	HOH	0	-0.033	-0.029	30.704	0.003	0.003	0.000	0.000	0.000	0.000
496	A	2335	HOH	0	0.024	0.008	31.585	0.002	0.002	0.000	0.000	0.000	0.000
497	A	2336	HOH	0	0.030	0.029	29.824	0.004	0.004	0.000	0.000	0.000	0.000
498	A	2337	HOH	0	0.038	0.027	28.724	0.002	0.002	0.000	0.000	0.000	0.000
499	A	2338	HOH	0	-0.015	-0.013	29.090	0.003	0.003	0.000	0.000	0.000	0.000
500	A	2339	HOH	0	-0.017	-0.002	28.958	-0.001	-0.001	0.000	0.000	0.000	0.000
501	A	2340	HOH	0	-0.006	-0.017	28.527	-0.004	-0.004	0.000	0.000	0.000	0.000
502	A	2341	HOH	0	-0.001	-0.017	22.767	-0.004	-0.004	0.000	0.000	0.000	0.000
503	A	2342	HOH	0	0.002	-0.003	27.935	-0.001	-0.001	0.000	0.000	0.000	0.000
504	A	2343	HOH	0	-0.001	-0.003	27.050	-0.005	-0.005	0.000	0.000	0.000	0.000
505	A	2344	HOH	0	-0.007	-0.017	27.592	-0.004	-0.004	0.000	0.000	0.000	0.000
506	A	2345	HOH	0	0.024	0.019	30.228	0.004	0.004	0.000	0.000	0.000	0.000
507	A	2346	HOH	0	-0.015	-0.009	30.322	0.003	0.003	0.000	0.000	0.000	0.000
508	A	2347	HOH	0	0.004	-0.023	29.121	0.003	0.003	0.000	0.000	0.000	0.000
509	A	2350	HOH	0	-0.022	-0.027	20.686	-0.006	-0.006	0.000	0.000	0.000	0.000
510	A	2351	HOH	0	0.003	0.007	16.136	-0.009	-0.009	0.000	0.000	0.000	0.000
511	A	2352	HOH	0	-0.035	-0.028	10.990	0.008	0.008	0.000	0.000	0.000	0.000
512	A	2353	HOH	0	-0.026	-0.011	13.015	0.042	0.042	0.000	0.000	0.000	0.000
513	A	2354	HOH	0	-0.013	-0.010	13.276	-0.017	-0.017	0.000	0.000	0.000	0.000
514	A	2355	HOH	0	-0.010	-0.011	10.880	0.075	0.075	0.000	0.000	0.000	0.000
515	A	2356	HOH	0	0.018	0.015	10.217	0.136	0.136	0.000	0.000	0.000	0.000
516	A	2357	HOH	0	-0.055	-0.035	15.817	-0.022	-0.022	0.000	0.000	0.000	0.000
517	A	2358	HOH	0	0.017	0.006	13.793	0.090	0.090	0.000	0.000	0.000	0.000
518	A	2359	HOH	0	0.004	-0.008	13.815	-0.011	-0.011	0.000	0.000	0.000	0.000
519	A	2360	HOH	0	-0.039	-0.036	15.038	0.018	0.018	0.000	0.000	0.000	0.000
520	A	2361	HOH	0	-0.042	-0.039	15.342	0.031	0.031	0.000	0.000	0.000	0.000
521	A	2362	HOH	0	-0.008	0.000	17.641	0.014	0.014	0.000	0.000	0.000	0.000
522	A	2363	HOH	0	0.018	0.015	18.113	0.025	0.025	0.000	0.000	0.000	0.000
523	A	2364	HOH	0	0.012	-0.004	24.650	-0.014	-0.014	0.000	0.000	0.000	0.000
524	A	2365	HOH	0	-0.015	-0.012	17.021	0.058	0.058	0.000	0.000	0.000	0.000
525	A	2366	HOH	0	0.015	0.015	21.153	-0.011	-0.011	0.000	0.000	0.000	0.000
526	A	2367	HOH	0	0.009	0.003	19.349	-0.026	-0.026	0.000	0.000	0.000	0.000
527	A	2368	HOH	0	0.031	0.008	21.998	-0.007	-0.007	0.000	0.000	0.000	0.000
528	A	2369	HOH	0	0.016	0.016	21.682	0.003	0.003	0.000	0.000	0.000	0.000
529	A	2370	HOH	0	0.021	0.011	26.324	0.008	0.008	0.000	0.000	0.000	0.000
530	A	2371	HOH	0	-0.002	-0.029	29.359	-0.007	-0.007	0.000	0.000	0.000	0.000
531	A	2372	HOH	0	-0.020	-0.025	28.973	-0.001	-0.001	0.000	0.000	0.000	0.000
532	A	2373	HOH	0	-0.033	-0.035	23.865	0.018	0.018	0.000	0.000	0.000	0.000
533	A	2374	HOH	0	-0.031	-0.016	24.614	-0.003	-0.003	0.000	0.000	0.000	0.000
534	A	2375	HOH	0	0.042	0.023	26.645	-0.008	-0.008	0.000	0.000	0.000	0.000
535	A	2376	HOH	0	0.014	0.014	33.659	-0.005	-0.005	0.000	0.000	0.000	0.000
536	A	2377	HOH	0	-0.022	-0.028	27.553	-0.004	-0.004	0.000	0.000	0.000	0.000
537	A	2378	HOH	0	0.001	0.000	32.590	-0.005	-0.005	0.000	0.000	0.000	0.000
538	A	2379	HOH	0	-0.043	-0.050	26.030	-0.006	-0.006	0.000	0.000	0.000	0.000
539	A	2380	HOH	0	-0.007	-0.018	31.583	-0.003	-0.003	0.000	0.000	0.000	0.000
540	A	2381	HOH	0	0.002	-0.008	33.900	-0.001	-0.001	0.000	0.000	0.000	0.000
541	A	2382	HOH	0	-0.014	-0.001	31.543	0.003	0.003	0.000	0.000	0.000	0.000
542	A	2383	HOH	0	-0.002	-0.006	30.511	-0.009	-0.009	0.000	0.000	0.000	0.000
543	A	2384	HOH	0	0.048	0.029	40.725	0.001	0.001	0.000	0.000	0.000	0.000
544	A	2385	HOH	0	-0.005	-0.008	35.862	-0.005	-0.005	0.000	0.000	0.000	0.000
545	A	2386	HOH	0	-0.021	-0.016	40.071	0.002	0.002	0.000	0.000	0.000	0.000
546	A	2387	HOH	0	-0.019	-0.016	32.621	-0.004	-0.004	0.000	0.000	0.000	0.000
547	A	2388	HOH	0	0.027	0.000	34.900	0.002	0.002	0.000	0.000	0.000	0.000
548	A	2389	HOH	0	-0.007	-0.003	36.842	0.004	0.004	0.000	0.000	0.000	0.000
549	A	2390	HOH	0	-0.009	-0.011	36.698	0.001	0.001	0.000	0.000	0.000	0.000
550	A	2391	HOH	0	-0.029	-0.015	36.249	-0.001	-0.001	0.000	0.000	0.000	0.000
551	A	2392	HOH	0	0.000	0.000	36.484	-0.003	-0.003	0.000	0.000	0.000	0.000
552	A	2393	HOH	0	-0.033	-0.030	38.308	0.002	0.002	0.000	0.000	0.000	0.000
553	A	2394	HOH	0	0.008	0.011	35.386	0.002	0.002	0.000	0.000	0.000	0.000
554	A	2395	HOH	0	-0.033	-0.029	39.321	0.001	0.001	0.000	0.000	0.000	0.000
555	A	2396	HOH	0	-0.029	-0.018	39.215	0.001	0.001	0.000	0.000	0.000	0.000
556	A	2397	HOH	0	0.016	0.023	36.742	0.001	0.001	0.000	0.000	0.000	0.000
557	A	2398	HOH	0	0.008	-0.008	35.757	0.004	0.004	0.000	0.000	0.000	0.000
558	A	2399	HOH	0	-0.001	-0.013	34.286	-0.006	-0.006	0.000	0.000	0.000	0.000
559	A	2400	HOH	0	0.008	0.007	33.712	0.006	0.006	0.000	0.000	0.000	0.000
560	A	2401	HOH	0	0.011	-0.013	32.985	-0.001	-0.001	0.000	0.000	0.000	0.000
561	A	2402	HOH	0	-0.014	-0.005	32.159	-0.006	-0.006	0.000	0.000	0.000	0.000
562	A	2403	HOH	0	0.021	0.004	33.665	-0.003	-0.003	0.000	0.000	0.000	0.000
563	A	2404	HOH	0	-0.025	-0.020	34.733	-0.004	-0.004	0.000	0.000	0.000	0.000
564	A	2405	HOH	0	0.014	0.010	31.829	0.001	0.001	0.000	0.000	0.000	0.000
565	A	2406	HOH	0	-0.009	-0.014	35.173	-0.002	-0.002	0.000	0.000	0.000	0.000
566	A	2407	HOH	0	-0.019	-0.014	34.558	0.000	0.000	0.000	0.000	0.000	0.000
567	A	2408	HOH	0	0.005	-0.004	36.005	0.004	0.004	0.000	0.000	0.000	0.000
568	A	2409	HOH	0	-0.021	-0.024	28.753	0.004	0.004	0.000	0.000	0.000	0.000
569	A	2410	HOH	0	0.000	-0.009	32.463	-0.002	-0.002	0.000	0.000	0.000	0.000
570	A	2411	HOH	0	-0.002	-0.003	31.950	-0.003	-0.003	0.000	0.000	0.000	0.000
571	A	2412	HOH	0	-0.016	0.000	33.647	-0.008	-0.008	0.000	0.000	0.000	0.000
572	A	2413	HOH	0	-0.027	-0.034	31.459	-0.006	-0.006	0.000	0.000	0.000	0.000
573	A	2414	HOH	0	-0.017	-0.019	28.610	0.006	0.006	0.000	0.000	0.000	0.000
574	A	2415	HOH	0	-0.002	-0.012	27.843	0.004	0.004	0.000	0.000	0.000	0.000
575	A	2416	HOH	0	0.000	-0.005	27.948	0.001	0.001	0.000	0.000	0.000	0.000
576	A	2417	HOH	0	-0.062	-0.044	24.728	-0.005	-0.005	0.000	0.000	0.000	0.000
577	A	2418	HOH	0	0.050	0.037	21.006	0.011	0.011	0.000	0.000	0.000	0.000
578	A	2419	HOH	0	-0.047	-0.042	21.060	-0.028	-0.028	0.000	0.000	0.000	0.000
579	A	2420	HOH	0	-0.032	-0.028	21.257	-0.019	-0.019	0.000	0.000	0.000	0.000
580	A	2421	HOH	0	-0.018	-0.018	16.783	-0.041	-0.041	0.000	0.000	0.000	0.000
581	A	2422	HOH	0	0.032	0.016	19.115	-0.013	-0.013	0.000	0.000	0.000	0.000
582	A	2423	HOH	0	-0.048	-0.061	5.262	0.414	0.414	0.000	0.000	0.000	0.000
583	A	2424	HOH	0	-0.052	-0.044	7.632	-0.304	-0.304	0.000	0.000	0.000	0.000
584	A	2425	HOH	0	0.008	-0.010	13.476	0.087	0.087	0.000	0.000	0.000	0.000
585	A	2426	HOH	0	-0.043	-0.032	10.096	-0.033	-0.033	0.000	0.000	0.000	0.000
586	A	2427	HOH	0	0.008	-0.004	12.242	-0.050	-0.050	0.000	0.000	0.000	0.000
587	A	2428	HOH	0	-0.009	-0.002	9.763	-0.161	-0.161	0.000	0.000	0.000	0.000
588	A	2429	HOH	0	0.024	0.018	6.036	0.337	0.337	0.000	0.000	0.000	0.000
589	A	2430	HOH	0	-0.027	-0.028	9.839	0.019	0.019	0.000	0.000	0.000	0.000
590	A	2431	HOH	0	-0.001	-0.016	6.910	-0.060	-0.060	0.000	0.000	0.000	0.000

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