FMO DATABASE

FMODB ID: 53JYZ

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	592
LigandCharge	MG=2,OCS=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3367829.086318
FMO2-HF: Nuclear repulsion	3266412.863529
FMO2-HF: Total energy	-101416.222789
FMO2-MP2: Total energy	-101696.03327

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.
-30.51	-39.752	39.478	-16.254	-13.984	0.012

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 : 0.050

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	0.005	2.800	7.001	9.092	2.580	-1.289	-3.382	-0.002
4	A	9	ARG	1	0.919	0.953	3.295	-13.568	-12.207	0.028	-0.682	-0.707	0.004
22	A	27	GLU	-1	-0.776	-0.862	4.003	-0.194	0.169	-0.001	-0.110	-0.252	-0.001
175	A	2001	HOH	0	-0.038	-0.028	2.040	0.716	-1.662	7.394	-2.537	-2.478	0.007
176	A	2002	HOH	0	-0.013	-0.017	2.297	-4.686	-5.057	3.019	-1.057	-1.591	-0.015
177	A	2003	HOH	0	-0.016	-0.025	1.592	-10.775	-23.494	23.264	-7.831	-2.715	0.044
178	A	2004	HOH	0	0.014	0.005	2.761	-0.285	0.202	0.049	-0.205	-0.331	-0.001
179	A	2005	HOH	0	0.040	0.025	2.207	-5.042	-5.173	2.811	-1.308	-1.372	-0.016
180	A	2006	HOH	0	-0.018	-0.015	2.716	-0.670	0.752	0.330	-0.963	-0.789	-0.007
182	A	2008	HOH	0	0.018	0.012	4.920	-0.706	-0.673	-0.001	-0.002	-0.031	0.000
187	A	2013	HOH	0	0.011	0.004	5.019	0.318	0.336	-0.001	0.000	-0.018	0.000
253	A	2081	HOH	0	-0.026	-0.030	3.502	-1.811	-1.392	0.006	-0.239	-0.186	-0.001
264	A	2092	HOH	0	0.055	0.039	3.400	0.420	0.520	0.001	-0.027	-0.074	0.000
592	A	2432	HOH	0	0.005	0.006	4.587	1.187	1.250	-0.001	-0.004	-0.058	0.000
5	A	10	CYS	0	-0.048	-0.011	6.118	-0.868	-0.868	0.000	0.000	0.000	0.000
6	A	11	PHE	0	-0.016	-0.001	9.871	0.119	0.119	0.000	0.000	0.000	0.000
7	A	12	PHE	0	-0.001	-0.006	12.753	-0.179	-0.179	0.000	0.000	0.000	0.000
8	A	13	ASP	-1	-0.736	-0.817	16.473	0.899	0.899	0.000	0.000	0.000	0.000
9	A	14	ILE	0	0.001	-0.002	19.039	-0.060	-0.060	0.000	0.000	0.000	0.000
10	A	15	ALA	0	0.025	0.021	21.920	0.001	0.001	0.000	0.000	0.000	0.000
11	A	16	ILE	0	0.011	0.004	25.639	-0.011	-0.011	0.000	0.000	0.000	0.000
12	A	17	ASN	0	0.010	0.006	28.370	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	18	ASN	0	0.062	0.063	29.587	0.005	0.005	0.000	0.000	0.000	0.000
14	A	19	GLN	0	0.024	0.046	29.111	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	20	PRO	0	-0.031	-0.006	24.515	0.009	0.009	0.000	0.000	0.000	0.000
16	A	21	ALA	0	0.020	0.023	23.645	-0.018	-0.018	0.000	0.000	0.000	0.000
17	A	22	GLY	0	0.036	0.014	20.688	0.003	0.003	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.771	0.862	13.339	-1.210	-1.210	0.000	0.000	0.000	0.000
19	A	24	VAL	0	-0.032	-0.009	14.435	0.001	0.001	0.000	0.000	0.000	0.000
20	A	25	VAL	0	0.007	0.009	8.711	0.073	0.073	0.000	0.000	0.000	0.000
21	A	26	PHE	0	0.008	-0.004	10.126	-0.257	-0.257	0.000	0.000	0.000	0.000
23	A	28	LEU	0	-0.015	-0.023	6.798	-0.814	-0.814	0.000	0.000	0.000	0.000
24	A	29	PHE	0	0.008	-0.005	6.909	-0.410	-0.410	0.000	0.000	0.000	0.000
25	A	30	SER	0	0.057	-0.009	5.240	-0.068	-0.068	0.000	0.000	0.000	0.000
26	A	31	ASP	-1	-0.780	-0.844	6.568	-1.429	-1.429	0.000	0.000	0.000	0.000
27	A	32	VAL	0	0.028	0.040	8.051	0.219	0.219	0.000	0.000	0.000	0.000
28	A	33	CYS	0	-0.022	0.005	11.225	0.109	0.109	0.000	0.000	0.000	0.000
29	A	34	PRO	0	0.067	0.052	9.661	0.064	0.064	0.000	0.000	0.000	0.000
30	A	35	LYS	1	0.872	0.934	11.067	0.272	0.272	0.000	0.000	0.000	0.000
31	A	36	THR	0	-0.005	-0.024	14.357	0.095	0.095	0.000	0.000	0.000	0.000
32	A	37	CYS	0	-0.040	0.005	10.217	0.126	0.126	0.000	0.000	0.000	0.000
33	A	38	GLU	-1	-0.663	-0.760	11.169	-0.391	-0.391	0.000	0.000	0.000	0.000
34	A	39	ASN	0	-0.014	-0.026	12.632	0.103	0.103	0.000	0.000	0.000	0.000
35	A	40	PHE	0	0.032	0.015	12.653	0.051	0.051	0.000	0.000	0.000	0.000
36	A	41	ARG	1	0.794	0.856	9.372	0.209	0.209	0.000	0.000	0.000	0.000
37	A	42	CYS	0	-0.030	0.000	12.787	0.067	0.067	0.000	0.000	0.000	0.000
38	A	43	LEU	0	-0.027	0.019	15.633	0.021	0.021	0.000	0.000	0.000	0.000
39	A	44	CYS	0	-0.021	0.002	13.835	0.063	0.063	0.000	0.000	0.000	0.000
40	A	45	THR	0	-0.002	-0.019	13.232	0.021	0.021	0.000	0.000	0.000	0.000
41	A	46	GLY	0	0.045	0.057	16.169	-0.023	-0.023	0.000	0.000	0.000	0.000
42	A	47	GLU	-1	-0.693	-0.774	14.534	-0.059	-0.059	0.000	0.000	0.000	0.000
43	A	48	LYS	1	0.836	0.926	16.634	0.169	0.169	0.000	0.000	0.000	0.000
44	A	49	GLY	0	0.051	0.060	20.885	-0.017	-0.017	0.000	0.000	0.000	0.000
45	A	50	THR	0	0.037	0.037	24.080	0.031	0.031	0.000	0.000	0.000	0.000
46	A	51	GLY	0	-0.012	0.012	26.345	-0.021	-0.021	0.000	0.000	0.000	0.000
47	A	52	LYS	1	0.803	0.890	24.947	0.071	0.071	0.000	0.000	0.000	0.000
48	A	53	SER	0	-0.050	-0.003	29.244	0.004	0.004	0.000	0.000	0.000	0.000
49	A	54	THR	0	0.009	0.004	28.841	0.007	0.007	0.000	0.000	0.000	0.000
50	A	55	GLN	0	-0.090	-0.044	30.886	0.012	0.012	0.000	0.000	0.000	0.000
51	A	56	LYS	1	0.909	0.991	29.120	-0.086	-0.086	0.000	0.000	0.000	0.000
52	A	57	PRO	0	-0.021	0.018	25.459	-0.013	-0.013	0.000	0.000	0.000	0.000
53	A	58	LEU	0	-0.029	0.009	21.799	0.013	0.013	0.000	0.000	0.000	0.000
54	A	59	HIS	0	-0.002	0.007	19.299	-0.032	-0.032	0.000	0.000	0.000	0.000
55	A	60	TYR	0	-0.003	-0.021	16.881	-0.019	-0.019	0.000	0.000	0.000	0.000
56	A	61	LYS	1	0.877	0.962	21.038	-0.314	-0.314	0.000	0.000	0.000	0.000
57	A	62	SER	0	0.003	0.013	22.289	-0.044	-0.044	0.000	0.000	0.000	0.000
58	A	63	OCS	-1	-0.852	-0.876	23.067	0.188	0.188	0.000	0.000	0.000	0.000
59	A	64	LEU	0	-0.013	0.008	24.634	0.028	0.028	0.000	0.000	0.000	0.000
60	A	65	PHE	0	0.030	-0.001	19.595	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	66	HIS	0	0.002	0.025	25.537	0.006	0.006	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.891	0.965	27.522	-0.125	-0.125	0.000	0.000	0.000	0.000
63	A	68	VAL	0	-0.008	0.006	26.721	0.018	0.018	0.000	0.000	0.000	0.000
64	A	69	VAL	0	-0.022	0.009	27.877	-0.016	-0.016	0.000	0.000	0.000	0.000
65	A	70	LYS	1	0.853	0.949	28.122	-0.174	-0.174	0.000	0.000	0.000	0.000
66	A	71	ASP	-1	-0.704	-0.776	27.597	0.113	0.113	0.000	0.000	0.000	0.000
67	A	72	PHE	0	0.030	0.057	26.636	-0.015	-0.015	0.000	0.000	0.000	0.000
68	A	73	MET	0	-0.061	-0.004	23.232	0.009	0.009	0.000	0.000	0.000	0.000
69	A	74	VAL	0	-0.007	0.018	21.828	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	75	GLN	0	0.050	0.024	22.443	0.011	0.011	0.000	0.000	0.000	0.000
71	A	76	GLY	0	0.015	0.006	22.917	0.001	0.001	0.000	0.000	0.000	0.000
72	A	77	GLY	0	0.021	0.017	22.498	-0.014	-0.014	0.000	0.000	0.000	0.000
73	A	78	ASP	-1	-0.760	-0.852	23.203	0.087	0.087	0.000	0.000	0.000	0.000
74	A	79	PHE	0	0.057	0.015	24.002	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	80	SER	0	-0.050	-0.017	26.863	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.824	-0.861	30.175	0.055	0.055	0.000	0.000	0.000	0.000
77	A	82	GLY	0	-0.028	0.023	29.393	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	83	ASN	0	0.013	-0.007	30.467	0.006	0.006	0.000	0.000	0.000	0.000
79	A	84	GLY	0	0.014	0.000	29.455	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	85	ARG	1	0.846	0.943	30.531	-0.076	-0.076	0.000	0.000	0.000	0.000
81	A	86	GLY	0	0.054	0.056	30.612	-0.014	-0.014	0.000	0.000	0.000	0.000
82	A	87	GLY	0	0.006	0.002	26.757	0.004	0.004	0.000	0.000	0.000	0.000
83	A	88	GLU	-1	-0.711	-0.829	25.623	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	89	SER	0	-0.020	0.002	21.034	0.010	0.010	0.000	0.000	0.000	0.000
85	A	90	ILE	0	0.040	0.013	16.718	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	91	TYR	0	-0.071	-0.035	15.786	-0.033	-0.033	0.000	0.000	0.000	0.000
87	A	92	GLY	0	-0.001	0.049	22.221	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	93	GLY	0	0.022	-0.005	25.872	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	94	PHE	0	-0.007	0.001	24.932	0.004	0.004	0.000	0.000	0.000	0.000
90	A	95	PHE	0	-0.031	0.013	18.132	-0.019	-0.019	0.000	0.000	0.000	0.000
91	A	96	GLU	-1	-0.706	-0.783	22.233	-0.140	-0.140	0.000	0.000	0.000	0.000
92	A	97	ASP	-1	-0.756	-0.821	20.847	-0.087	-0.087	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.740	-0.812	14.731	-0.415	-0.415	0.000	0.000	0.000	0.000
94	A	99	SER	0	0.009	-0.003	16.501	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	100	PHE	0	-0.017	-0.011	18.535	0.023	0.023	0.000	0.000	0.000	0.000
96	A	101	ALA	0	0.022	0.036	16.457	0.019	0.019	0.000	0.000	0.000	0.000
97	A	102	VAL	0	-0.022	0.010	13.393	0.002	0.002	0.000	0.000	0.000	0.000
98	A	103	LYS	1	0.918	0.966	16.655	0.118	0.118	0.000	0.000	0.000	0.000
99	A	104	HIS	0	-0.018	-0.009	18.107	0.033	0.033	0.000	0.000	0.000	0.000
100	A	105	ASN	0	0.036	0.036	18.437	0.029	0.029	0.000	0.000	0.000	0.000
101	A	106	LYS	1	0.911	0.961	15.438	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	107	GLU	-1	-0.713	-0.770	18.799	0.177	0.177	0.000	0.000	0.000	0.000
103	A	108	PHE	0	-0.016	-0.019	15.798	0.009	0.009	0.000	0.000	0.000	0.000
104	A	109	LEU	0	-0.028	0.000	14.023	0.072	0.072	0.000	0.000	0.000	0.000
105	A	110	LEU	0	-0.013	0.008	12.930	0.011	0.011	0.000	0.000	0.000	0.000
106	A	111	SER	0	0.022	-0.015	15.377	-0.080	-0.080	0.000	0.000	0.000	0.000
107	A	112	MET	0	0.016	0.051	18.095	0.055	0.055	0.000	0.000	0.000	0.000
108	A	113	ALA	0	-0.018	0.001	20.458	-0.016	-0.016	0.000	0.000	0.000	0.000
109	A	114	ASN	0	-0.028	0.009	23.964	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	115	ARG	1	0.965	0.980	26.669	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	116	GLY	0	0.037	0.037	29.222	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	117	LYS	1	0.879	0.947	28.003	0.083	0.083	0.000	0.000	0.000	0.000
113	A	118	ASP	-1	-0.744	-0.825	25.231	-0.107	-0.107	0.000	0.000	0.000	0.000
114	A	119	THR	0	0.005	-0.010	26.173	0.006	0.006	0.000	0.000	0.000	0.000
115	A	120	ASN	0	-0.007	0.016	21.424	0.038	0.038	0.000	0.000	0.000	0.000
116	A	121	GLY	0	0.036	0.005	23.561	-0.019	-0.019	0.000	0.000	0.000	0.000
117	A	122	SER	0	0.029	0.006	21.506	-0.018	-0.018	0.000	0.000	0.000	0.000
118	A	123	GLN	0	-0.061	-0.025	21.362	0.048	0.048	0.000	0.000	0.000	0.000
119	A	124	PHE	0	0.018	0.015	18.612	-0.021	-0.021	0.000	0.000	0.000	0.000
120	A	125	PHE	0	0.003	-0.021	19.964	0.006	0.006	0.000	0.000	0.000	0.000
121	A	126	ILE	0	0.010	0.013	17.200	0.014	0.014	0.000	0.000	0.000	0.000
122	A	127	THR	0	-0.021	-0.003	18.956	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	128	THR	0	-0.035	-0.033	20.078	0.036	0.036	0.000	0.000	0.000	0.000
124	A	129	LYS	1	0.867	0.950	22.558	-0.163	-0.163	0.000	0.000	0.000	0.000
125	A	130	PRO	0	-0.059	-0.002	22.406	0.001	0.001	0.000	0.000	0.000	0.000
126	A	131	THR	0	0.037	0.036	23.058	0.008	0.008	0.000	0.000	0.000	0.000
127	A	132	PRO	0	0.037	0.021	24.234	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	133	HIS	0	0.011	0.031	25.252	-0.020	-0.020	0.000	0.000	0.000	0.000
129	A	134	LEU	0	-0.007	0.020	23.934	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	135	ASP	-1	-0.717	-0.824	22.266	-0.051	-0.051	0.000	0.000	0.000	0.000
131	A	136	GLY	0	0.002	0.004	23.536	0.003	0.003	0.000	0.000	0.000	0.000
132	A	137	HIS	0	-0.026	0.008	25.125	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	138	HIS	0	-0.004	0.028	22.116	0.001	0.001	0.000	0.000	0.000	0.000
134	A	139	VAL	0	-0.015	0.011	17.349	-0.012	-0.012	0.000	0.000	0.000	0.000
135	A	140	VAL	0	0.015	0.010	14.537	0.036	0.036	0.000	0.000	0.000	0.000
136	A	141	PHE	0	-0.006	-0.023	12.826	-0.088	-0.088	0.000	0.000	0.000	0.000
137	A	142	GLY	0	0.097	0.039	10.321	-0.039	-0.039	0.000	0.000	0.000	0.000
138	A	143	GLN	0	-0.036	0.005	9.938	-0.142	-0.142	0.000	0.000	0.000	0.000
139	A	144	VAL	0	-0.003	0.014	10.319	0.288	0.288	0.000	0.000	0.000	0.000
140	A	145	ILE	0	-0.018	0.004	6.780	-0.120	-0.120	0.000	0.000	0.000	0.000
141	A	146	SER	0	0.022	0.017	10.659	-0.151	-0.151	0.000	0.000	0.000	0.000
142	A	147	GLY	0	0.035	0.020	13.451	0.030	0.030	0.000	0.000	0.000	0.000
143	A	148	GLN	0	0.026	0.030	14.122	-0.019	-0.019	0.000	0.000	0.000	0.000
144	A	149	GLU	-1	-0.736	-0.856	18.261	0.579	0.579	0.000	0.000	0.000	0.000
145	A	150	VAL	0	0.041	0.041	19.472	-0.052	-0.052	0.000	0.000	0.000	0.000
146	A	151	VAL	0	-0.008	0.002	18.023	-0.052	-0.052	0.000	0.000	0.000	0.000
147	A	152	ARG	1	0.732	0.846	21.178	-0.311	-0.311	0.000	0.000	0.000	0.000
148	A	153	GLU	-1	-0.747	-0.820	24.048	0.292	0.292	0.000	0.000	0.000	0.000
149	A	154	ILE	0	0.016	0.016	21.787	-0.035	-0.035	0.000	0.000	0.000	0.000
150	A	155	GLU	-1	-0.678	-0.794	24.839	0.187	0.187	0.000	0.000	0.000	0.000
151	A	156	ASN	0	0.022	0.040	26.646	-0.046	-0.046	0.000	0.000	0.000	0.000
152	A	157	GLN	0	-0.042	0.009	28.652	-0.030	-0.030	0.000	0.000	0.000	0.000
153	A	158	LYS	1	0.914	0.991	31.174	-0.137	-0.137	0.000	0.000	0.000	0.000
154	A	159	THR	0	-0.012	0.019	32.042	0.007	0.007	0.000	0.000	0.000	0.000
155	A	160	ASP	-1	-0.713	-0.815	34.950	0.107	0.107	0.000	0.000	0.000	0.000
156	A	161	ALA	0	0.042	0.025	37.236	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	162	ALA	0	-0.011	0.010	35.844	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	163	SER	0	-0.014	-0.002	32.194	0.003	0.003	0.000	0.000	0.000	0.000
159	A	164	LYS	1	0.842	0.939	31.764	-0.139	-0.139	0.000	0.000	0.000	0.000
160	A	165	PRO	0	-0.034	-0.012	29.006	-0.011	-0.011	0.000	0.000	0.000	0.000
161	A	166	PHE	0	0.061	0.022	32.356	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	167	ALA	0	0.002	0.025	31.500	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	168	GLU	-1	-0.736	-0.799	29.230	0.225	0.225	0.000	0.000	0.000	0.000
164	A	169	VAL	0	-0.001	-0.004	24.598	0.016	0.016	0.000	0.000	0.000	0.000
165	A	170	ARG	1	0.824	0.901	25.560	-0.282	-0.282	0.000	0.000	0.000	0.000
166	A	171	ILE	0	-0.008	-0.001	19.492	0.037	0.037	0.000	0.000	0.000	0.000
167	A	172	LEU	0	-0.019	-0.006	22.185	-0.033	-0.033	0.000	0.000	0.000	0.000
168	A	173	SER	0	0.020	0.010	19.115	-0.058	-0.058	0.000	0.000	0.000	0.000
169	A	174	CYS	0	-0.073	-0.021	16.289	0.017	0.017	0.000	0.000	0.000	0.000
170	A	175	GLY	0	0.054	0.048	14.151	-0.127	-0.127	0.000	0.000	0.000	0.000
171	A	176	GLU	-1	-0.700	-0.786	7.465	0.794	0.794	0.000	0.000	0.000	0.000
172	A	177	LEU	0	-0.039	0.025	7.190	-0.471	-0.471	0.000	0.000	0.000	0.000
173	A	1001	merge:A:MG	2	1.578	1.753	22.760	0.306	0.306	0.000	0.000	0.000	0.000
174	A	1002	merge:A:MG	2	1.567	1.709	28.012	-0.022	-0.022	0.000	0.000	0.000	0.000
181	A	2007	HOH	0	0.000	0.000	6.547	-0.178	-0.178	0.000	0.000	0.000	0.000
183	A	2009	HOH	0	0.017	0.008	12.673	0.096	0.096	0.000	0.000	0.000	0.000
184	A	2010	HOH	0	0.038	0.022	19.987	0.033	0.033	0.000	0.000	0.000	0.000
185	A	2011	HOH	0	-0.053	-0.041	22.259	-0.022	-0.022	0.000	0.000	0.000	0.000
186	A	2012	HOH	0	-0.010	-0.009	9.192	-0.102	-0.102	0.000	0.000	0.000	0.000
188	A	2014	HOH	0	0.019	0.007	8.857	0.378	0.378	0.000	0.000	0.000	0.000
189	A	2015	HOH	0	-0.005	0.003	27.253	-0.009	-0.009	0.000	0.000	0.000	0.000
190	A	2016	HOH	0	0.004	0.001	24.998	-0.016	-0.016	0.000	0.000	0.000	0.000
191	A	2017	HOH	0	-0.016	-0.019	20.532	-0.015	-0.015	0.000	0.000	0.000	0.000
192	A	2018	HOH	0	-0.004	-0.001	22.539	-0.016	-0.016	0.000	0.000	0.000	0.000
193	A	2019	HOH	0	-0.028	-0.022	33.238	0.000	0.000	0.000	0.000	0.000	0.000
194	A	2020	HOH	0	-0.004	-0.012	34.171	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	2021	HOH	0	0.012	-0.005	14.037	0.092	0.092	0.000	0.000	0.000	0.000
196	A	2022	HOH	0	-0.026	-0.013	17.871	0.036	0.036	0.000	0.000	0.000	0.000
197	A	2023	HOH	0	0.027	0.019	16.161	-0.024	-0.024	0.000	0.000	0.000	0.000
198	A	2024	HOH	0	-0.023	-0.023	19.190	-0.036	-0.036	0.000	0.000	0.000	0.000
199	A	2025	HOH	0	0.008	0.016	20.058	-0.025	-0.025	0.000	0.000	0.000	0.000
200	A	2026	HOH	0	0.028	0.018	16.650	0.051	0.051	0.000	0.000	0.000	0.000
201	A	2027	HOH	0	0.015	0.004	28.870	0.002	0.002	0.000	0.000	0.000	0.000
202	A	2029	HOH	0	-0.002	-0.018	34.022	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	2030	HOH	0	-0.001	-0.001	31.903	0.002	0.002	0.000	0.000	0.000	0.000
204	A	2031	HOH	0	-0.001	0.000	31.371	0.000	0.000	0.000	0.000	0.000	0.000
205	A	2032	HOH	0	-0.029	-0.032	18.983	-0.034	-0.034	0.000	0.000	0.000	0.000
206	A	2033	HOH	0	-0.031	-0.026	5.554	0.225	0.225	0.000	0.000	0.000	0.000
207	A	2034	HOH	0	-0.044	-0.036	7.196	0.083	0.083	0.000	0.000	0.000	0.000
208	A	2035	HOH	0	-0.031	-0.028	31.025	0.004	0.004	0.000	0.000	0.000	0.000
209	A	2036	HOH	0	0.003	-0.011	21.222	-0.020	-0.020	0.000	0.000	0.000	0.000
210	A	2037	HOH	0	0.025	0.023	7.934	0.002	0.002	0.000	0.000	0.000	0.000
211	A	2038	HOH	0	0.028	0.021	36.771	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	2039	HOH	0	-0.017	-0.023	33.982	0.001	0.001	0.000	0.000	0.000	0.000
213	A	2040	HOH	0	-0.029	-0.028	29.451	0.003	0.003	0.000	0.000	0.000	0.000
214	A	2041	HOH	0	0.043	0.033	28.791	0.003	0.003	0.000	0.000	0.000	0.000
215	A	2042	HOH	0	-0.021	-0.020	32.983	0.000	0.000	0.000	0.000	0.000	0.000
216	A	2043	HOH	0	-0.071	-0.066	30.991	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	2044	HOH	0	0.033	0.018	16.096	0.029	0.029	0.000	0.000	0.000	0.000
218	A	2045	HOH	0	-0.042	-0.036	21.850	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	2046	HOH	0	-0.018	-0.004	19.947	-0.025	-0.025	0.000	0.000	0.000	0.000
220	A	2047	HOH	0	-0.016	-0.021	24.909	-0.010	-0.010	0.000	0.000	0.000	0.000
221	A	2048	HOH	0	-0.030	-0.025	22.694	-0.009	-0.009	0.000	0.000	0.000	0.000
222	A	2049	HOH	0	-0.036	-0.023	22.265	0.011	0.011	0.000	0.000	0.000	0.000
223	A	2050	HOH	0	0.025	0.008	24.025	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	2051	HOH	0	-0.041	-0.032	30.502	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	2052	HOH	0	-0.049	-0.047	29.347	-0.011	-0.011	0.000	0.000	0.000	0.000
226	A	2053	HOH	0	0.012	0.004	29.784	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	2054	HOH	0	0.018	0.011	32.472	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	2055	HOH	0	0.043	0.040	22.833	0.011	0.011	0.000	0.000	0.000	0.000
229	A	2056	HOH	0	0.004	0.001	28.740	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	2057	HOH	0	-0.020	-0.021	27.280	-0.014	-0.014	0.000	0.000	0.000	0.000
231	A	2058	HOH	0	-0.007	-0.011	25.458	0.005	0.005	0.000	0.000	0.000	0.000
232	A	2059	HOH	0	-0.016	-0.018	36.983	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	2060	HOH	0	0.017	0.017	35.832	0.001	0.001	0.000	0.000	0.000	0.000
234	A	2061	HOH	0	0.010	0.020	36.200	0.003	0.003	0.000	0.000	0.000	0.000
235	A	2062	HOH	0	-0.015	-0.017	27.105	0.009	0.009	0.000	0.000	0.000	0.000
236	A	2063	HOH	0	-0.014	-0.001	21.235	0.000	0.000	0.000	0.000	0.000	0.000
237	A	2064	HOH	0	0.022	0.017	36.108	0.003	0.003	0.000	0.000	0.000	0.000
238	A	2065	HOH	0	-0.024	-0.019	33.556	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	2066	HOH	0	-0.004	-0.006	34.548	0.001	0.001	0.000	0.000	0.000	0.000
240	A	2067	HOH	0	0.030	0.033	33.608	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	2068	HOH	0	-0.010	-0.005	22.719	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	2069	HOH	0	0.021	0.004	18.275	-0.027	-0.027	0.000	0.000	0.000	0.000
243	A	2070	HOH	0	0.009	0.011	18.023	-0.019	-0.019	0.000	0.000	0.000	0.000
244	A	2071	HOH	0	-0.014	-0.002	11.646	-0.072	-0.072	0.000	0.000	0.000	0.000
245	A	2072	HOH	0	-0.005	-0.004	16.077	0.018	0.018	0.000	0.000	0.000	0.000
246	A	2073	HOH	0	0.025	0.020	13.541	-0.018	-0.018	0.000	0.000	0.000	0.000
247	A	2074	HOH	0	-0.004	-0.011	25.752	0.002	0.002	0.000	0.000	0.000	0.000
248	A	2076	HOH	0	-0.050	-0.027	30.045	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	2077	HOH	0	0.003	-0.009	29.281	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	2078	HOH	0	-0.028	-0.011	26.124	0.002	0.002	0.000	0.000	0.000	0.000
251	A	2079	HOH	0	0.032	0.026	34.613	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	2080	HOH	0	0.000	-0.002	26.032	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	2082	HOH	0	-0.012	0.000	34.292	0.002	0.002	0.000	0.000	0.000	0.000
255	A	2083	HOH	0	-0.019	-0.012	33.973	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	2084	HOH	0	0.043	0.021	32.934	0.001	0.001	0.000	0.000	0.000	0.000
257	A	2085	HOH	0	-0.040	-0.031	30.263	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	2086	HOH	0	-0.013	-0.014	32.815	0.003	0.003	0.000	0.000	0.000	0.000
259	A	2087	HOH	0	-0.004	-0.009	31.414	0.001	0.001	0.000	0.000	0.000	0.000
260	A	2088	HOH	0	0.006	0.004	28.776	0.001	0.001	0.000	0.000	0.000	0.000
261	A	2089	HOH	0	0.004	-0.002	34.770	0.002	0.002	0.000	0.000	0.000	0.000
262	A	2090	HOH	0	0.043	0.007	24.905	0.004	0.004	0.000	0.000	0.000	0.000
263	A	2091	HOH	0	-0.002	-0.006	30.476	0.003	0.003	0.000	0.000	0.000	0.000
265	A	2093	HOH	0	-0.001	-0.010	8.081	-0.100	-0.100	0.000	0.000	0.000	0.000
266	A	2094	HOH	0	0.009	0.001	30.104	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	2095	HOH	0	-0.021	-0.024	9.944	-0.070	-0.070	0.000	0.000	0.000	0.000
268	A	2096	HOH	0	-0.009	-0.008	12.431	-0.045	-0.045	0.000	0.000	0.000	0.000
269	A	2097	HOH	0	-0.002	0.001	10.105	-0.028	-0.028	0.000	0.000	0.000	0.000
270	A	2098	HOH	0	-0.015	-0.026	11.737	0.033	0.033	0.000	0.000	0.000	0.000
271	A	2099	HOH	0	0.007	0.010	14.472	-0.020	-0.020	0.000	0.000	0.000	0.000
272	A	2100	HOH	0	0.000	-0.004	35.849	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	2101	HOH	0	-0.019	-0.021	8.768	0.010	0.010	0.000	0.000	0.000	0.000
274	A	2102	HOH	0	-0.003	-0.011	19.731	0.008	0.008	0.000	0.000	0.000	0.000
275	A	2103	HOH	0	0.066	0.048	21.791	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	2104	HOH	0	0.013	-0.002	20.910	-0.009	-0.009	0.000	0.000	0.000	0.000
277	A	2105	HOH	0	-0.041	-0.043	22.213	-0.006	-0.006	0.000	0.000	0.000	0.000
278	A	2106	HOH	0	-0.007	-0.029	21.223	-0.006	-0.006	0.000	0.000	0.000	0.000
279	A	2107	HOH	0	0.015	0.003	18.282	0.003	0.003	0.000	0.000	0.000	0.000
280	A	2108	HOH	0	-0.021	-0.028	16.545	0.001	0.001	0.000	0.000	0.000	0.000
281	A	2109	HOH	0	-0.013	-0.032	25.214	0.001	0.001	0.000	0.000	0.000	0.000
282	A	2110	HOH	0	0.011	0.017	27.902	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	2111	HOH	0	0.001	-0.010	18.521	0.009	0.009	0.000	0.000	0.000	0.000
284	A	2112	HOH	0	-0.010	-0.020	14.346	0.036	0.036	0.000	0.000	0.000	0.000
285	A	2113	HOH	0	0.004	0.002	8.856	-0.036	-0.036	0.000	0.000	0.000	0.000
286	A	2114	HOH	0	-0.055	-0.045	10.934	0.027	0.027	0.000	0.000	0.000	0.000
287	A	2115	HOH	0	-0.034	-0.042	9.090	0.045	0.045	0.000	0.000	0.000	0.000
288	A	2116	HOH	0	-0.021	-0.014	10.206	0.027	0.027	0.000	0.000	0.000	0.000
289	A	2117	HOH	0	-0.026	-0.022	14.765	-0.023	-0.023	0.000	0.000	0.000	0.000
290	A	2119	HOH	0	-0.012	-0.017	23.581	-0.007	-0.007	0.000	0.000	0.000	0.000
291	A	2120	HOH	0	0.029	0.027	24.708	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	2121	HOH	0	0.004	-0.008	24.255	-0.005	-0.005	0.000	0.000	0.000	0.000
293	A	2122	HOH	0	0.026	0.019	25.286	0.002	0.002	0.000	0.000	0.000	0.000
294	A	2123	HOH	0	0.004	0.001	26.070	0.003	0.003	0.000	0.000	0.000	0.000
295	A	2124	HOH	0	-0.004	-0.001	10.081	0.026	0.026	0.000	0.000	0.000	0.000
296	A	2126	HOH	0	-0.037	-0.026	32.371	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	2127	HOH	0	-0.008	0.002	29.662	0.004	0.004	0.000	0.000	0.000	0.000
298	A	2128	HOH	0	-0.017	-0.019	32.489	0.001	0.001	0.000	0.000	0.000	0.000
299	A	2129	HOH	0	-0.014	-0.012	16.053	0.055	0.055	0.000	0.000	0.000	0.000
300	A	2130	HOH	0	0.038	0.020	18.648	0.035	0.035	0.000	0.000	0.000	0.000
301	A	2131	HOH	0	-0.049	-0.041	17.872	-0.024	-0.024	0.000	0.000	0.000	0.000
302	A	2132	HOH	0	-0.006	-0.003	21.786	-0.016	-0.016	0.000	0.000	0.000	0.000
303	A	2133	HOH	0	-0.034	-0.028	22.363	0.008	0.008	0.000	0.000	0.000	0.000
304	A	2134	HOH	0	-0.024	-0.029	21.842	-0.009	-0.009	0.000	0.000	0.000	0.000
305	A	2135	HOH	0	-0.011	-0.016	14.727	0.023	0.023	0.000	0.000	0.000	0.000
306	A	2136	HOH	0	0.007	-0.012	15.424	0.006	0.006	0.000	0.000	0.000	0.000
307	A	2137	HOH	0	-0.042	-0.036	13.479	-0.023	-0.023	0.000	0.000	0.000	0.000
308	A	2138	HOH	0	-0.009	0.003	12.322	0.024	0.024	0.000	0.000	0.000	0.000
309	A	2139	HOH	0	-0.013	-0.014	20.642	-0.014	-0.014	0.000	0.000	0.000	0.000
310	A	2140	HOH	0	0.022	-0.008	27.638	0.003	0.003	0.000	0.000	0.000	0.000
311	A	2141	HOH	0	-0.026	-0.024	19.908	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	2142	HOH	0	-0.006	-0.001	17.771	-0.016	-0.016	0.000	0.000	0.000	0.000
313	A	2143	HOH	0	0.003	0.000	22.367	-0.009	-0.009	0.000	0.000	0.000	0.000
314	A	2144	HOH	0	-0.011	-0.018	18.906	-0.006	-0.006	0.000	0.000	0.000	0.000
315	A	2145	HOH	0	-0.003	-0.005	22.446	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	2146	HOH	0	-0.025	-0.020	28.450	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	2147	HOH	0	0.006	0.005	30.158	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	2148	HOH	0	0.008	0.012	30.141	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	2149	HOH	0	-0.012	-0.026	27.611	0.002	0.002	0.000	0.000	0.000	0.000
320	A	2150	HOH	0	0.020	0.011	26.524	-0.005	-0.005	0.000	0.000	0.000	0.000
321	A	2151	HOH	0	0.011	0.010	27.875	-0.006	-0.006	0.000	0.000	0.000	0.000
322	A	2152	HOH	0	-0.014	-0.007	24.210	-0.010	-0.010	0.000	0.000	0.000	0.000
323	A	2153	HOH	0	0.009	0.014	26.046	0.005	0.005	0.000	0.000	0.000	0.000
324	A	2154	HOH	0	-0.013	-0.020	30.008	-0.005	-0.005	0.000	0.000	0.000	0.000
325	A	2155	HOH	0	0.023	0.013	32.846	0.000	0.000	0.000	0.000	0.000	0.000
326	A	2156	HOH	0	-0.032	-0.032	28.468	0.000	0.000	0.000	0.000	0.000	0.000
327	A	2157	HOH	0	0.020	0.014	23.033	0.004	0.004	0.000	0.000	0.000	0.000
328	A	2158	HOH	0	-0.002	-0.013	27.737	0.006	0.006	0.000	0.000	0.000	0.000
329	A	2159	HOH	0	-0.028	-0.021	33.421	0.002	0.002	0.000	0.000	0.000	0.000
330	A	2160	HOH	0	-0.007	-0.015	29.525	0.004	0.004	0.000	0.000	0.000	0.000
331	A	2161	HOH	0	0.001	0.001	27.562	-0.006	-0.006	0.000	0.000	0.000	0.000
332	A	2162	HOH	0	0.019	0.008	25.962	0.002	0.002	0.000	0.000	0.000	0.000
333	A	2163	HOH	0	0.001	0.006	26.868	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	2164	HOH	0	0.001	-0.018	24.829	0.009	0.009	0.000	0.000	0.000	0.000
335	A	2165	HOH	0	0.004	0.000	30.768	0.003	0.003	0.000	0.000	0.000	0.000
336	A	2166	HOH	0	-0.017	-0.007	33.066	0.000	0.000	0.000	0.000	0.000	0.000
337	A	2167	HOH	0	-0.007	-0.010	34.583	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	2168	HOH	0	0.015	0.006	34.662	0.003	0.003	0.000	0.000	0.000	0.000
339	A	2169	HOH	0	-0.023	-0.019	33.030	0.001	0.001	0.000	0.000	0.000	0.000
340	A	2170	HOH	0	0.009	-0.004	31.518	0.001	0.001	0.000	0.000	0.000	0.000
341	A	2171	HOH	0	-0.035	-0.026	34.507	-0.003	-0.003	0.000	0.000	0.000	0.000
342	A	2172	HOH	0	0.014	0.002	34.646	0.001	0.001	0.000	0.000	0.000	0.000
343	A	2173	HOH	0	-0.013	-0.020	8.035	0.246	0.246	0.000	0.000	0.000	0.000
344	A	2174	HOH	0	0.016	0.017	10.324	0.159	0.159	0.000	0.000	0.000	0.000
345	A	2175	HOH	0	-0.001	0.003	18.229	0.004	0.004	0.000	0.000	0.000	0.000
346	A	2177	HOH	0	-0.027	-0.017	35.373	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	2178	HOH	0	0.009	0.002	24.348	0.010	0.010	0.000	0.000	0.000	0.000
348	A	2179	HOH	0	0.018	0.023	26.084	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	2180	HOH	0	-0.025	-0.026	22.271	0.021	0.021	0.000	0.000	0.000	0.000
350	A	2181	HOH	0	0.024	0.026	23.370	0.006	0.006	0.000	0.000	0.000	0.000
351	A	2182	HOH	0	0.004	-0.008	30.281	0.004	0.004	0.000	0.000	0.000	0.000
352	A	2183	HOH	0	-0.041	-0.040	33.456	0.002	0.002	0.000	0.000	0.000	0.000
353	A	2184	HOH	0	0.010	0.007	30.217	0.004	0.004	0.000	0.000	0.000	0.000
354	A	2185	HOH	0	-0.041	-0.030	28.802	-0.006	-0.006	0.000	0.000	0.000	0.000
355	A	2186	HOH	0	0.001	-0.006	31.318	-0.004	-0.004	0.000	0.000	0.000	0.000
356	A	2187	HOH	0	0.005	0.007	31.805	-0.003	-0.003	0.000	0.000	0.000	0.000
357	A	2188	HOH	0	-0.036	-0.051	33.280	0.004	0.004	0.000	0.000	0.000	0.000
358	A	2189	HOH	0	-0.062	-0.044	33.114	0.000	0.000	0.000	0.000	0.000	0.000
359	A	2190	HOH	0	0.011	-0.007	33.648	0.005	0.005	0.000	0.000	0.000	0.000
360	A	2191	HOH	0	0.000	0.005	34.535	0.000	0.000	0.000	0.000	0.000	0.000
361	A	2192	HOH	0	-0.015	-0.003	32.658	-0.006	-0.006	0.000	0.000	0.000	0.000
362	A	2193	HOH	0	-0.002	-0.002	35.714	-0.005	-0.005	0.000	0.000	0.000	0.000
363	A	2194	HOH	0	0.000	0.014	26.237	-0.010	-0.010	0.000	0.000	0.000	0.000
364	A	2195	HOH	0	0.016	0.006	40.521	0.001	0.001	0.000	0.000	0.000	0.000
365	A	2196	HOH	0	0.024	0.010	25.877	0.012	0.012	0.000	0.000	0.000	0.000
366	A	2197	HOH	0	-0.037	-0.045	18.770	-0.023	-0.023	0.000	0.000	0.000	0.000
367	A	2198	HOH	0	-0.012	-0.022	23.920	-0.009	-0.009	0.000	0.000	0.000	0.000
368	A	2199	HOH	0	-0.002	-0.003	17.761	-0.026	-0.026	0.000	0.000	0.000	0.000
369	A	2200	HOH	0	0.011	0.002	23.752	-0.011	-0.011	0.000	0.000	0.000	0.000
370	A	2201	HOH	0	-0.023	-0.016	35.797	-0.004	-0.004	0.000	0.000	0.000	0.000
371	A	2202	HOH	0	0.032	0.021	29.792	0.007	0.007	0.000	0.000	0.000	0.000
372	A	2203	HOH	0	0.017	0.003	24.907	0.015	0.015	0.000	0.000	0.000	0.000
373	A	2204	HOH	0	-0.015	-0.008	25.075	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	2205	HOH	0	0.018	0.014	27.402	0.011	0.011	0.000	0.000	0.000	0.000
375	A	2206	HOH	0	-0.006	0.000	26.373	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	2207	HOH	0	-0.010	-0.013	28.438	-0.004	-0.004	0.000	0.000	0.000	0.000
377	A	2208	HOH	0	-0.045	-0.043	28.413	0.001	0.001	0.000	0.000	0.000	0.000
378	A	2209	HOH	0	-0.021	-0.019	14.574	-0.051	-0.051	0.000	0.000	0.000	0.000
379	A	2210	HOH	0	-0.020	-0.016	8.639	-0.151	-0.151	0.000	0.000	0.000	0.000
380	A	2211	HOH	0	-0.001	0.005	12.147	-0.006	-0.006	0.000	0.000	0.000	0.000
381	A	2212	HOH	0	0.024	0.022	11.688	-0.026	-0.026	0.000	0.000	0.000	0.000
382	A	2213	HOH	0	0.011	-0.014	27.167	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	2214	HOH	0	-0.034	-0.022	24.254	0.001	0.001	0.000	0.000	0.000	0.000
384	A	2215	HOH	0	-0.005	-0.013	26.572	-0.007	-0.007	0.000	0.000	0.000	0.000
385	A	2216	HOH	0	0.015	0.010	11.624	0.097	0.097	0.000	0.000	0.000	0.000
386	A	2217	HOH	0	-0.003	-0.022	26.171	-0.006	-0.006	0.000	0.000	0.000	0.000
387	A	2218	HOH	0	-0.009	-0.014	31.785	-0.003	-0.003	0.000	0.000	0.000	0.000
388	A	2219	HOH	0	-0.027	-0.024	29.858	0.004	0.004	0.000	0.000	0.000	0.000
389	A	2220	HOH	0	0.013	0.011	24.305	-0.006	-0.006	0.000	0.000	0.000	0.000
390	A	2222	HOH	0	0.011	-0.014	27.998	-0.004	-0.004	0.000	0.000	0.000	0.000
391	A	2223	HOH	0	0.002	0.000	35.421	0.003	0.003	0.000	0.000	0.000	0.000
392	A	2224	HOH	0	0.007	-0.015	32.262	-0.003	-0.003	0.000	0.000	0.000	0.000
393	A	2225	HOH	0	-0.006	-0.008	32.582	-0.003	-0.003	0.000	0.000	0.000	0.000
394	A	2226	HOH	0	0.014	-0.003	31.967	-0.003	-0.003	0.000	0.000	0.000	0.000
395	A	2227	HOH	0	-0.017	-0.020	31.993	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	2228	HOH	0	-0.044	-0.042	26.701	-0.008	-0.008	0.000	0.000	0.000	0.000
397	A	2229	HOH	0	-0.040	-0.031	30.652	-0.003	-0.003	0.000	0.000	0.000	0.000
398	A	2230	HOH	0	-0.032	-0.026	32.577	-0.003	-0.003	0.000	0.000	0.000	0.000
399	A	2231	HOH	0	-0.045	-0.033	32.576	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	2232	HOH	0	0.000	-0.006	28.346	-0.003	-0.003	0.000	0.000	0.000	0.000
401	A	2233	HOH	0	-0.009	-0.013	31.606	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	2234	HOH	0	-0.018	-0.028	29.964	0.003	0.003	0.000	0.000	0.000	0.000
403	A	2235	HOH	0	-0.024	-0.048	26.916	0.002	0.002	0.000	0.000	0.000	0.000
404	A	2236	HOH	0	-0.017	0.001	32.100	-0.004	-0.004	0.000	0.000	0.000	0.000
405	A	2237	HOH	0	-0.022	-0.048	23.269	0.001	0.001	0.000	0.000	0.000	0.000
406	A	2238	HOH	0	-0.017	-0.021	28.948	0.006	0.006	0.000	0.000	0.000	0.000
407	A	2239	HOH	0	0.048	0.036	28.001	0.001	0.001	0.000	0.000	0.000	0.000
408	A	2240	HOH	0	0.027	0.025	24.698	-0.009	-0.009	0.000	0.000	0.000	0.000
409	A	2241	HOH	0	0.032	0.015	28.392	-0.005	-0.005	0.000	0.000	0.000	0.000
410	A	2242	HOH	0	-0.005	-0.012	33.079	0.002	0.002	0.000	0.000	0.000	0.000
411	A	2243	HOH	0	-0.024	-0.016	36.046	-0.003	-0.003	0.000	0.000	0.000	0.000
412	A	2244	HOH	0	-0.055	-0.045	34.034	-0.003	-0.003	0.000	0.000	0.000	0.000
413	A	2245	HOH	0	-0.037	-0.029	36.866	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	2246	HOH	0	-0.013	-0.019	32.134	0.003	0.003	0.000	0.000	0.000	0.000
415	A	2247	HOH	0	0.026	0.010	34.587	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	2248	HOH	0	0.051	0.030	30.175	0.002	0.002	0.000	0.000	0.000	0.000
417	A	2249	HOH	0	-0.050	-0.055	32.561	0.005	0.005	0.000	0.000	0.000	0.000
418	A	2250	HOH	0	-0.006	-0.007	32.072	-0.002	-0.002	0.000	0.000	0.000	0.000
419	A	2251	HOH	0	-0.033	-0.020	32.070	0.002	0.002	0.000	0.000	0.000	0.000
420	A	2252	HOH	0	0.014	0.004	34.674	-0.003	-0.003	0.000	0.000	0.000	0.000
421	A	2253	HOH	0	-0.013	-0.006	36.519	-0.003	-0.003	0.000	0.000	0.000	0.000
422	A	2254	HOH	0	0.030	0.015	42.076	0.001	0.001	0.000	0.000	0.000	0.000
423	A	2255	HOH	0	-0.008	-0.010	30.027	-0.006	-0.006	0.000	0.000	0.000	0.000
424	A	2256	HOH	0	-0.053	-0.040	33.642	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	2257	HOH	0	-0.003	-0.005	26.026	0.004	0.004	0.000	0.000	0.000	0.000
426	A	2258	HOH	0	0.005	0.008	30.931	0.005	0.005	0.000	0.000	0.000	0.000
427	A	2259	HOH	0	0.000	0.002	28.916	-0.005	-0.005	0.000	0.000	0.000	0.000
428	A	2260	HOH	0	-0.005	-0.012	24.794	0.004	0.004	0.000	0.000	0.000	0.000
429	A	2261	HOH	0	0.045	0.031	18.446	0.000	0.000	0.000	0.000	0.000	0.000
430	A	2262	HOH	0	0.022	0.011	20.874	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	2263	HOH	0	0.004	-0.008	23.164	0.000	0.000	0.000	0.000	0.000	0.000
432	A	2264	HOH	0	-0.021	-0.032	24.182	-0.010	-0.010	0.000	0.000	0.000	0.000
433	A	2265	HOH	0	-0.015	-0.013	26.240	-0.002	-0.002	0.000	0.000	0.000	0.000
434	A	2266	HOH	0	-0.022	-0.022	24.439	-0.008	-0.008	0.000	0.000	0.000	0.000
435	A	2267	HOH	0	-0.043	-0.047	27.116	0.000	0.000	0.000	0.000	0.000	0.000
436	A	2269	HOH	0	0.031	0.018	18.191	-0.004	-0.004	0.000	0.000	0.000	0.000
437	A	2270	HOH	0	0.028	0.034	23.880	-0.009	-0.009	0.000	0.000	0.000	0.000
438	A	2271	HOH	0	0.003	0.003	21.743	-0.011	-0.011	0.000	0.000	0.000	0.000
439	A	2272	HOH	0	0.013	0.021	27.918	-0.003	-0.003	0.000	0.000	0.000	0.000
440	A	2273	HOH	0	-0.017	-0.015	25.179	-0.003	-0.003	0.000	0.000	0.000	0.000
441	A	2274	HOH	0	-0.020	-0.024	25.990	0.002	0.002	0.000	0.000	0.000	0.000
442	A	2275	HOH	0	-0.012	-0.005	21.465	-0.006	-0.006	0.000	0.000	0.000	0.000
443	A	2276	HOH	0	-0.027	-0.025	24.749	0.004	0.004	0.000	0.000	0.000	0.000
444	A	2277	HOH	0	-0.008	-0.016	25.687	-0.005	-0.005	0.000	0.000	0.000	0.000
445	A	2278	HOH	0	-0.020	-0.017	20.116	0.011	0.011	0.000	0.000	0.000	0.000
446	A	2279	HOH	0	-0.054	-0.043	14.924	0.006	0.006	0.000	0.000	0.000	0.000
447	A	2280	HOH	0	-0.048	-0.056	16.391	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	2281	HOH	0	0.006	0.007	18.770	-0.016	-0.016	0.000	0.000	0.000	0.000
449	A	2282	HOH	0	0.008	0.025	14.470	0.034	0.034	0.000	0.000	0.000	0.000
450	A	2283	HOH	0	-0.028	-0.024	20.994	0.006	0.006	0.000	0.000	0.000	0.000
451	A	2284	HOH	0	0.059	0.038	20.414	-0.006	-0.006	0.000	0.000	0.000	0.000
452	A	2285	HOH	0	0.005	-0.012	15.834	-0.027	-0.027	0.000	0.000	0.000	0.000
453	A	2286	HOH	0	-0.016	-0.007	18.314	-0.018	-0.018	0.000	0.000	0.000	0.000
454	A	2287	HOH	0	-0.015	-0.026	18.241	0.013	0.013	0.000	0.000	0.000	0.000
455	A	2288	HOH	0	0.037	0.022	23.986	0.004	0.004	0.000	0.000	0.000	0.000
456	A	2289	HOH	0	-0.006	-0.009	16.290	0.006	0.006	0.000	0.000	0.000	0.000
457	A	2290	HOH	0	-0.011	-0.015	16.372	-0.019	-0.019	0.000	0.000	0.000	0.000
458	A	2291	HOH	0	0.009	-0.003	22.463	-0.009	-0.009	0.000	0.000	0.000	0.000
459	A	2292	HOH	0	-0.011	-0.021	19.877	-0.006	-0.006	0.000	0.000	0.000	0.000
460	A	2293	HOH	0	-0.011	-0.017	22.606	-0.007	-0.007	0.000	0.000	0.000	0.000
461	A	2294	HOH	0	-0.020	-0.022	18.808	-0.011	-0.011	0.000	0.000	0.000	0.000
462	A	2295	HOH	0	0.010	-0.002	21.114	-0.008	-0.008	0.000	0.000	0.000	0.000
463	A	2296	HOH	0	-0.036	-0.017	15.810	0.001	0.001	0.000	0.000	0.000	0.000
464	A	2297	HOH	0	-0.031	-0.043	23.480	0.007	0.007	0.000	0.000	0.000	0.000
465	A	2298	HOH	0	0.017	0.021	22.002	-0.007	-0.007	0.000	0.000	0.000	0.000
466	A	2299	HOH	0	0.008	0.001	14.321	0.027	0.027	0.000	0.000	0.000	0.000
467	A	2300	HOH	0	-0.048	-0.034	17.524	0.002	0.002	0.000	0.000	0.000	0.000
468	A	2301	HOH	0	0.000	0.000	23.859	0.008	0.008	0.000	0.000	0.000	0.000
469	A	2302	HOH	0	-0.001	-0.014	22.458	0.006	0.006	0.000	0.000	0.000	0.000
470	A	2303	HOH	0	-0.031	-0.040	21.201	-0.009	-0.009	0.000	0.000	0.000	0.000
471	A	2304	HOH	0	0.004	-0.010	23.286	-0.008	-0.008	0.000	0.000	0.000	0.000
472	A	2305	HOH	0	0.017	0.002	26.574	-0.008	-0.008	0.000	0.000	0.000	0.000
473	A	2306	HOH	0	-0.005	-0.007	30.055	-0.003	-0.003	0.000	0.000	0.000	0.000
474	A	2307	HOH	0	0.002	0.014	28.481	-0.006	-0.006	0.000	0.000	0.000	0.000
475	A	2310	HOH	0	-0.005	-0.004	27.741	0.001	0.001	0.000	0.000	0.000	0.000
476	A	2311	HOH	0	-0.031	-0.027	31.837	-0.004	-0.004	0.000	0.000	0.000	0.000
477	A	2312	HOH	0	-0.006	-0.002	34.887	0.003	0.003	0.000	0.000	0.000	0.000
478	A	2313	HOH	0	-0.037	-0.033	33.475	0.000	0.000	0.000	0.000	0.000	0.000
479	A	2314	HOH	0	0.006	0.006	32.600	0.003	0.003	0.000	0.000	0.000	0.000
480	A	2315	HOH	0	0.029	0.021	37.220	0.001	0.001	0.000	0.000	0.000	0.000
481	A	2317	HOH	0	-0.012	-0.008	30.618	0.004	0.004	0.000	0.000	0.000	0.000
482	A	2318	HOH	0	0.027	0.020	32.512	0.000	0.000	0.000	0.000	0.000	0.000
483	A	2319	HOH	0	0.006	-0.012	30.244	-0.002	-0.002	0.000	0.000	0.000	0.000
484	A	2320	HOH	0	0.049	0.024	28.848	0.003	0.003	0.000	0.000	0.000	0.000
485	A	2321	HOH	0	-0.013	-0.006	27.818	0.006	0.006	0.000	0.000	0.000	0.000
486	A	2324	HOH	0	0.009	-0.001	28.588	0.000	0.000	0.000	0.000	0.000	0.000
487	A	2325	HOH	0	-0.019	-0.023	25.982	-0.006	-0.006	0.000	0.000	0.000	0.000
488	A	2326	HOH	0	-0.020	-0.012	29.062	-0.004	-0.004	0.000	0.000	0.000	0.000
489	A	2327	HOH	0	0.009	0.001	25.775	0.005	0.005	0.000	0.000	0.000	0.000
490	A	2328	HOH	0	-0.005	-0.024	22.584	0.006	0.006	0.000	0.000	0.000	0.000
491	A	2329	HOH	0	0.026	0.020	27.432	0.003	0.003	0.000	0.000	0.000	0.000
492	A	2330	HOH	0	0.021	0.012	27.156	0.005	0.005	0.000	0.000	0.000	0.000
493	A	2331	HOH	0	-0.013	-0.025	27.090	-0.004	-0.004	0.000	0.000	0.000	0.000
494	A	2332	HOH	0	-0.057	-0.039	26.822	-0.005	-0.005	0.000	0.000	0.000	0.000
495	A	2333	HOH	0	-0.029	-0.017	27.355	0.003	0.003	0.000	0.000	0.000	0.000
496	A	2334	HOH	0	-0.029	-0.025	30.811	0.002	0.002	0.000	0.000	0.000	0.000
497	A	2335	HOH	0	0.035	0.029	31.935	0.003	0.003	0.000	0.000	0.000	0.000
498	A	2336	HOH	0	-0.050	-0.045	30.022	-0.004	-0.004	0.000	0.000	0.000	0.000
499	A	2337	HOH	0	0.036	0.022	29.514	-0.004	-0.004	0.000	0.000	0.000	0.000
500	A	2338	HOH	0	-0.015	-0.012	29.150	0.003	0.003	0.000	0.000	0.000	0.000
501	A	2339	HOH	0	-0.017	-0.004	29.036	0.000	0.000	0.000	0.000	0.000	0.000
502	A	2340	HOH	0	-0.014	-0.021	28.582	-0.003	-0.003	0.000	0.000	0.000	0.000
503	A	2341	HOH	0	0.000	-0.018	22.822	-0.002	-0.002	0.000	0.000	0.000	0.000
504	A	2342	HOH	0	-0.002	-0.005	27.963	0.001	0.001	0.000	0.000	0.000	0.000
505	A	2343	HOH	0	0.001	-0.001	27.147	-0.004	-0.004	0.000	0.000	0.000	0.000
506	A	2344	HOH	0	-0.007	-0.015	27.494	-0.001	-0.001	0.000	0.000	0.000	0.000
507	A	2345	HOH	0	0.021	0.016	30.270	0.004	0.004	0.000	0.000	0.000	0.000
508	A	2346	HOH	0	-0.008	-0.017	30.545	0.004	0.004	0.000	0.000	0.000	0.000
509	A	2347	HOH	0	0.022	0.010	29.382	0.003	0.003	0.000	0.000	0.000	0.000
510	A	2350	HOH	0	-0.023	-0.028	20.740	-0.001	-0.001	0.000	0.000	0.000	0.000
511	A	2351	HOH	0	0.002	0.007	16.218	-0.001	-0.001	0.000	0.000	0.000	0.000
512	A	2352	HOH	0	-0.037	-0.030	10.985	-0.003	-0.003	0.000	0.000	0.000	0.000
513	A	2353	HOH	0	-0.016	-0.008	12.974	0.041	0.041	0.000	0.000	0.000	0.000
514	A	2354	HOH	0	-0.012	-0.009	13.311	-0.008	-0.008	0.000	0.000	0.000	0.000
515	A	2355	HOH	0	-0.011	-0.011	10.866	0.062	0.062	0.000	0.000	0.000	0.000
516	A	2356	HOH	0	0.012	0.004	10.271	0.120	0.120	0.000	0.000	0.000	0.000
517	A	2357	HOH	0	-0.053	-0.034	15.851	-0.021	-0.021	0.000	0.000	0.000	0.000
518	A	2358	HOH	0	0.025	0.011	13.698	0.077	0.077	0.000	0.000	0.000	0.000
519	A	2359	HOH	0	0.002	-0.007	13.823	-0.008	-0.008	0.000	0.000	0.000	0.000
520	A	2360	HOH	0	0.003	-0.015	15.090	0.001	0.001	0.000	0.000	0.000	0.000
521	A	2361	HOH	0	-0.046	-0.042	15.303	0.026	0.026	0.000	0.000	0.000	0.000
522	A	2362	HOH	0	-0.007	-0.001	17.640	0.014	0.014	0.000	0.000	0.000	0.000
523	A	2363	HOH	0	0.017	0.012	18.036	0.020	0.020	0.000	0.000	0.000	0.000
524	A	2364	HOH	0	0.010	-0.008	24.587	-0.012	-0.012	0.000	0.000	0.000	0.000
525	A	2365	HOH	0	-0.019	-0.016	17.042	0.053	0.053	0.000	0.000	0.000	0.000
526	A	2366	HOH	0	0.014	0.013	21.242	-0.009	-0.009	0.000	0.000	0.000	0.000
527	A	2367	HOH	0	0.017	0.007	19.122	-0.022	-0.022	0.000	0.000	0.000	0.000
528	A	2368	HOH	0	0.029	0.006	22.017	-0.006	-0.006	0.000	0.000	0.000	0.000
529	A	2369	HOH	0	0.011	0.014	20.964	-0.013	-0.013	0.000	0.000	0.000	0.000
530	A	2370	HOH	0	0.022	0.012	26.293	0.006	0.006	0.000	0.000	0.000	0.000
531	A	2371	HOH	0	0.013	-0.007	29.438	-0.008	-0.008	0.000	0.000	0.000	0.000
532	A	2372	HOH	0	-0.022	-0.022	29.024	-0.002	-0.002	0.000	0.000	0.000	0.000
533	A	2373	HOH	0	-0.034	-0.037	23.916	0.013	0.013	0.000	0.000	0.000	0.000
534	A	2374	HOH	0	-0.028	-0.014	24.610	-0.001	-0.001	0.000	0.000	0.000	0.000
535	A	2375	HOH	0	0.040	0.023	26.616	-0.008	-0.008	0.000	0.000	0.000	0.000
536	A	2376	HOH	0	0.000	0.007	33.632	-0.005	-0.005	0.000	0.000	0.000	0.000
537	A	2377	HOH	0	-0.019	-0.024	27.660	-0.004	-0.004	0.000	0.000	0.000	0.000
538	A	2378	HOH	0	-0.057	-0.041	33.363	-0.006	-0.006	0.000	0.000	0.000	0.000
539	A	2379	HOH	0	-0.043	-0.051	26.056	-0.004	-0.004	0.000	0.000	0.000	0.000
540	A	2380	HOH	0	-0.007	-0.009	31.622	-0.001	-0.001	0.000	0.000	0.000	0.000
541	A	2381	HOH	0	0.009	-0.014	32.330	-0.006	-0.006	0.000	0.000	0.000	0.000
542	A	2382	HOH	0	0.026	0.030	31.148	-0.003	-0.003	0.000	0.000	0.000	0.000
543	A	2383	HOH	0	-0.004	-0.010	30.564	-0.007	-0.007	0.000	0.000	0.000	0.000
544	A	2384	HOH	0	0.048	0.028	40.796	0.001	0.001	0.000	0.000	0.000	0.000
545	A	2385	HOH	0	-0.002	-0.007	35.878	-0.004	-0.004	0.000	0.000	0.000	0.000
546	A	2386	HOH	0	-0.024	-0.017	40.066	0.001	0.001	0.000	0.000	0.000	0.000
547	A	2387	HOH	0	-0.018	-0.016	32.619	-0.003	-0.003	0.000	0.000	0.000	0.000
548	A	2388	HOH	0	0.029	0.000	35.043	0.003	0.003	0.000	0.000	0.000	0.000
549	A	2389	HOH	0	-0.006	-0.007	37.066	0.003	0.003	0.000	0.000	0.000	0.000
550	A	2390	HOH	0	-0.001	-0.008	36.770	-0.001	-0.001	0.000	0.000	0.000	0.000
551	A	2391	HOH	0	-0.026	-0.013	36.365	0.000	0.000	0.000	0.000	0.000	0.000
552	A	2392	HOH	0	-0.003	-0.012	37.207	0.003	0.003	0.000	0.000	0.000	0.000
553	A	2393	HOH	0	-0.004	-0.002	38.005	-0.001	-0.001	0.000	0.000	0.000	0.000
554	A	2394	HOH	0	-0.020	-0.003	35.470	0.001	0.001	0.000	0.000	0.000	0.000
555	A	2395	HOH	0	-0.029	-0.025	39.351	0.001	0.001	0.000	0.000	0.000	0.000
556	A	2396	HOH	0	-0.030	-0.021	39.178	0.000	0.000	0.000	0.000	0.000	0.000
557	A	2397	HOH	0	0.014	0.020	36.754	0.000	0.000	0.000	0.000	0.000	0.000
558	A	2398	HOH	0	0.009	-0.007	35.775	0.003	0.003	0.000	0.000	0.000	0.000
559	A	2399	HOH	0	-0.005	-0.015	34.410	-0.004	-0.004	0.000	0.000	0.000	0.000
560	A	2400	HOH	0	0.012	0.012	33.558	0.005	0.005	0.000	0.000	0.000	0.000
561	A	2401	HOH	0	0.018	0.006	32.526	-0.006	-0.006	0.000	0.000	0.000	0.000
562	A	2402	HOH	0	-0.016	-0.007	32.017	-0.004	-0.004	0.000	0.000	0.000	0.000
563	A	2403	HOH	0	0.021	0.004	33.642	-0.001	-0.001	0.000	0.000	0.000	0.000
564	A	2404	HOH	0	-0.004	-0.012	34.883	-0.003	-0.003	0.000	0.000	0.000	0.000
565	A	2405	HOH	0	-0.023	-0.024	30.953	-0.005	-0.005	0.000	0.000	0.000	0.000
566	A	2406	HOH	0	-0.026	-0.024	34.705	-0.002	-0.002	0.000	0.000	0.000	0.000
567	A	2407	HOH	0	-0.029	-0.019	34.408	0.002	0.002	0.000	0.000	0.000	0.000
568	A	2408	HOH	0	0.002	-0.009	36.008	0.003	0.003	0.000	0.000	0.000	0.000
569	A	2409	HOH	0	-0.018	-0.023	28.767	0.006	0.006	0.000	0.000	0.000	0.000
570	A	2410	HOH	0	-0.001	-0.008	32.446	-0.001	-0.001	0.000	0.000	0.000	0.000
571	A	2411	HOH	0	-0.017	-0.017	32.242	0.002	0.002	0.000	0.000	0.000	0.000
572	A	2412	HOH	0	-0.019	-0.002	33.566	-0.006	-0.006	0.000	0.000	0.000	0.000
573	A	2413	HOH	0	-0.030	-0.035	31.381	-0.004	-0.004	0.000	0.000	0.000	0.000
574	A	2414	HOH	0	0.046	0.023	28.743	-0.003	-0.003	0.000	0.000	0.000	0.000
575	A	2415	HOH	0	0.023	0.001	28.617	0.010	0.010	0.000	0.000	0.000	0.000
576	A	2416	HOH	0	0.001	-0.004	27.983	0.002	0.002	0.000	0.000	0.000	0.000
577	A	2417	HOH	0	-0.033	-0.030	24.691	-0.004	-0.004	0.000	0.000	0.000	0.000
578	A	2418	HOH	0	0.040	0.029	21.026	0.009	0.009	0.000	0.000	0.000	0.000
579	A	2419	HOH	0	-0.041	-0.039	21.026	-0.024	-0.024	0.000	0.000	0.000	0.000
580	A	2420	HOH	0	-0.016	-0.021	21.177	-0.013	-0.013	0.000	0.000	0.000	0.000
581	A	2421	HOH	0	-0.017	-0.018	16.814	-0.035	-0.035	0.000	0.000	0.000	0.000
582	A	2422	HOH	0	0.034	0.015	19.043	-0.014	-0.014	0.000	0.000	0.000	0.000
583	A	2423	HOH	0	-0.051	-0.057	5.202	0.403	0.403	0.000	0.000	0.000	0.000
584	A	2424	HOH	0	-0.051	-0.043	7.595	-0.323	-0.323	0.000	0.000	0.000	0.000
585	A	2425	HOH	0	0.007	-0.011	13.481	0.078	0.078	0.000	0.000	0.000	0.000
586	A	2426	HOH	0	-0.040	-0.032	10.091	-0.018	-0.018	0.000	0.000	0.000	0.000
587	A	2427	HOH	0	0.008	-0.004	12.245	-0.045	-0.045	0.000	0.000	0.000	0.000
588	A	2428	HOH	0	-0.009	-0.001	9.782	-0.143	-0.143	0.000	0.000	0.000	0.000
589	A	2429	HOH	0	0.026	0.019	5.524	0.474	0.474	0.000	0.000	0.000	0.000
590	A	2430	HOH	0	-0.030	-0.031	9.851	0.014	0.014	0.000	0.000	0.000	0.000
591	A	2431	HOH	0	0.013	-0.006	6.995	-0.053	-0.053	0.000	0.000	0.000	0.000

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