FMO DATABASE

FMODB ID: P7M4K

Calculation Name: 2UVK-A-Xray32

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2UVK

Chain ID: A

ChEMBL ID:

UniProt ID: P39371

Base Structure: X-ray

Registration Date: 2018-09-07

Reference:

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	608
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-6663747.424969
FMO2-HF: Nuclear repulsion	6514037.518762
FMO2-HF: Total energy	-149709.906207
FMO2-MP2: Total energy	-150147.845675

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:1:SER)

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

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.
-35.513	-37.978	39.291	-18.821	-18.006	-0.04

Interaction energy analysis for fragmet #1(A:1:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.007 / q_NPA : -0.014

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	3	LEU	0	-0.034	-0.015	2.733	-1.803	0.318	0.105	-0.923	-1.303	0.003
4	A	4	PRO	0	0.036	0.028	1.667	-15.417	-21.983	15.346	-6.022	-2.758	-0.052
5	A	5	GLU	-1	-0.784	-0.843	2.642	-4.776	-1.846	1.179	-1.772	-2.337	-0.018
6	A	6	THR	0	-0.039	-0.018	4.480	-0.188	-0.122	-0.001	-0.009	-0.056	0.000
7	A	7	PRO	0	-0.008	0.002	7.118	-0.052	-0.052	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.017	0.029	10.384	-0.012	-0.012	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.031	0.011	9.879	0.159	0.159	0.000	0.000	0.000	0.000
10	A	10	PHE	0	0.001	0.040	9.376	-0.162	-0.162	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.867	0.944	11.079	-0.203	-0.203	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.007	-0.007	13.733	-0.132	-0.132	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.066	0.045	14.684	-0.089	-0.089	0.000	0.000	0.000	0.000
14	A	14	THR	0	0.006	0.014	15.663	0.052	0.052	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.056	0.004	13.882	-0.014	-0.014	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.036	-0.015	14.877	0.029	0.029	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.013	0.010	12.963	-0.040	-0.040	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.857	-0.892	15.858	-0.098	-0.098	0.000	0.000	0.000	0.000
19	A	19	ASN	0	-0.033	-0.017	17.986	-0.033	-0.033	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.826	-0.897	15.586	-0.328	-0.328	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.065	-0.011	13.937	-0.135	-0.135	0.000	0.000	0.000	0.000
22	A	22	VAL	0	0.000	0.008	9.737	0.107	0.107	0.000	0.000	0.000	0.000
23	A	23	TYR	0	-0.034	-0.043	12.677	-0.103	-0.103	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.019	-0.015	8.998	0.090	0.090	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.051	0.009	13.134	-0.088	-0.088	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.014	0.008	15.322	0.071	0.071	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.063	0.043	15.960	0.046	0.046	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.038	-0.024	14.082	-0.026	-0.026	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.003	0.007	13.948	-0.042	-0.042	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.034	0.029	15.868	-0.065	-0.065	0.000	0.000	0.000	0.000
31	A	31	THR	0	0.005	-0.035	19.439	0.012	0.012	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.006	0.016	16.397	-0.019	-0.019	0.000	0.000	0.000	0.000
33	A	33	TRP	0	0.025	0.007	15.914	0.057	0.057	0.000	0.000	0.000	0.000
34	A	34	TYR	0	-0.018	-0.012	11.972	-0.088	-0.088	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.931	0.969	13.231	0.425	0.425	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.009	0.014	7.222	-0.163	-0.163	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.845	-0.920	11.502	-0.552	-0.552	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.071	-0.082	9.812	-0.184	-0.184	0.000	0.000	0.000	0.000
39	A	39	GLN	0	-0.006	-0.009	11.675	-0.133	-0.133	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.020	0.018	12.885	0.007	0.007	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.912	0.943	12.642	0.697	0.697	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.862	-0.906	11.614	-1.632	-1.632	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.874	0.953	7.815	1.825	1.825	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.896	0.919	9.176	0.919	0.919	0.000	0.000	0.000	0.000
45	A	45	TRP	0	0.006	-0.001	5.539	0.498	0.498	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.045	-0.022	10.715	0.043	0.043	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.016	0.002	14.511	0.069	0.069	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.019	0.002	16.568	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.023	0.024	19.063	0.012	0.012	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.015	0.013	21.259	0.010	0.010	0.000	0.000	0.000	0.000
51	A	51	PHE	0	0.014	0.021	21.582	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.017	0.010	23.337	0.003	0.003	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.012	0.011	26.168	0.001	0.001	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.018	0.015	26.119	0.011	0.011	0.000	0.000	0.000	0.000
55	A	55	PRO	0	-0.015	-0.023	22.140	0.004	0.004	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.811	0.901	21.623	-0.084	-0.084	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.750	-0.859	20.035	0.282	0.282	0.000	0.000	0.000	0.000
58	A	58	GLN	0	0.004	0.008	19.737	-0.022	-0.022	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.036	0.029	20.651	-0.022	-0.022	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.011	-0.014	20.231	0.034	0.034	0.000	0.000	0.000	0.000
61	A	61	SER	0	0.018	-0.003	18.559	-0.020	-0.020	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.016	0.028	21.022	0.023	0.023	0.000	0.000	0.000	0.000
63	A	63	PHE	0	-0.018	0.005	20.107	-0.019	-0.019	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.003	0.002	22.293	0.007	0.007	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.779	-0.878	25.885	-0.023	-0.023	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.006	0.003	24.979	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	67	ASN	0	-0.087	-0.053	24.795	-0.027	-0.027	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.014	0.027	18.964	0.011	0.011	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.043	-0.019	22.732	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	70	VAL	0	0.026	0.006	21.048	0.016	0.016	0.000	0.000	0.000	0.000
71	A	71	PHE	0	-0.019	-0.010	23.603	-0.017	-0.017	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.040	0.021	24.813	0.021	0.021	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.018	0.004	24.266	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.039	-0.020	24.339	-0.017	-0.017	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.042	0.010	24.814	0.010	0.010	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.842	0.933	27.044	-0.094	-0.094	0.000	0.000	0.000	0.000
77	A	77	ASN	0	0.077	0.046	30.179	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.020	-0.027	33.493	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.772	-0.828	35.889	0.026	0.026	0.000	0.000	0.000	0.000
80	A	80	GLY	0	-0.021	0.012	33.094	0.001	0.001	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.047	0.029	32.972	0.009	0.009	0.000	0.000	0.000	0.000
82	A	82	THR	0	-0.047	-0.046	28.627	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.046	0.043	30.130	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	84	VAL	0	-0.020	0.002	29.171	0.007	0.007	0.000	0.000	0.000	0.000
85	A	85	PHE	0	-0.054	0.010	28.164	-0.014	-0.014	0.000	0.000	0.000	0.000
86	A	86	ASN	0	0.009	-0.002	30.012	0.008	0.008	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.721	-0.823	28.896	0.058	0.058	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.012	-0.003	27.833	0.010	0.010	0.000	0.000	0.000	0.000
89	A	89	HIS	0	-0.050	-0.016	25.760	-0.021	-0.021	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.957	0.985	26.162	0.041	0.041	0.000	0.000	0.000	0.000
91	A	91	TYR	0	0.022	-0.004	20.371	-0.021	-0.021	0.000	0.000	0.000	0.000
92	A	92	ASN	0	0.071	0.033	24.381	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	93	PRO	0	0.017	0.005	21.162	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.862	0.948	22.952	0.081	0.081	0.000	0.000	0.000	0.000
95	A	95	THR	0	0.030	0.024	25.800	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	96	ASN	0	0.035	0.049	22.026	0.003	0.003	0.000	0.000	0.000	0.000
97	A	97	SER	0	0.023	0.014	24.337	0.008	0.008	0.000	0.000	0.000	0.000
98	A	98	TRP	0	0.010	-0.005	20.461	0.013	0.013	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.064	-0.018	26.867	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.979	0.984	29.225	-0.022	-0.022	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.019	-0.003	30.416	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	102	MET	0	0.017	0.015	33.006	0.007	0.007	0.000	0.000	0.000	0.000
103	A	103	SER	0	-0.042	-0.023	33.510	0.001	0.001	0.000	0.000	0.000	0.000
104	A	104	HIS	0	0.055	0.035	34.643	0.007	0.007	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.046	0.047	32.552	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	106	PRO	0	0.033	0.010	34.656	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	MET	0	-0.002	0.024	33.703	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.053	0.031	32.305	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	109	MET	0	-0.050	-0.008	27.532	0.006	0.006	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.060	0.023	25.562	0.002	0.002	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.055	0.047	23.952	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	112	HIS	0	-0.028	0.001	24.580	0.019	0.019	0.000	0.000	0.000	0.000
113	A	113	VAL	0	0.024	0.023	22.691	0.027	0.027	0.000	0.000	0.000	0.000
114	A	114	THR	0	-0.034	-0.024	22.865	-0.030	-0.030	0.000	0.000	0.000	0.000
115	A	115	PHE	0	0.060	0.048	22.686	0.024	0.024	0.000	0.000	0.000	0.000
116	A	116	VAL	0	0.027	0.017	23.723	-0.014	-0.014	0.000	0.000	0.000	0.000
117	A	117	HIS	0	0.001	0.029	26.081	0.004	0.004	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.020	-0.014	29.212	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.038	0.027	29.534	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.886	0.953	30.448	-0.043	-0.043	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.003	-0.003	27.174	0.007	0.007	0.000	0.000	0.000	0.000
122	A	122	TYR	0	-0.030	-0.021	27.816	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.007	-0.009	27.365	0.014	0.014	0.000	0.000	0.000	0.000
124	A	124	THR	0	-0.008	-0.002	28.080	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.063	0.040	27.875	0.017	0.017	0.000	0.000	0.000	0.000
126	A	126	GLY	0	-0.002	-0.015	27.955	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	127	VAL	0	-0.017	-0.001	28.480	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	128	ASN	0	0.039	0.034	30.988	-0.011	-0.011	0.000	0.000	0.000	0.000
129	A	129	GLN	0	0.006	-0.004	33.584	0.004	0.004	0.000	0.000	0.000	0.000
130	A	130	ASN	0	0.091	0.055	34.550	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	131	ILE	0	-0.022	0.010	35.602	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	132	PHE	0	0.003	0.005	28.220	0.003	0.003	0.000	0.000	0.000	0.000
133	A	133	ASN	0	0.015	-0.027	33.507	0.009	0.009	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.045	0.030	35.144	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	135	TYR	0	-0.058	-0.044	32.418	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	PHE	0	-0.026	-0.020	29.722	0.001	0.001	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.706	-0.799	35.196	0.067	0.067	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.778	-0.872	38.564	0.078	0.078	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.039	-0.022	34.318	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	140	ASN	0	-0.064	-0.021	37.464	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.838	-0.880	38.854	0.048	0.048	0.000	0.000	0.000	0.000
142	A	142	ALA	0	-0.042	-0.011	40.868	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.044	0.030	40.325	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.912	0.944	39.836	-0.048	-0.048	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.807	-0.890	41.436	0.066	0.066	0.000	0.000	0.000	0.000
146	A	146	SER	0	0.055	0.013	41.284	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	THR	0	-0.015	0.014	42.324	0.004	0.004	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.019	0.033	43.962	0.003	0.003	0.000	0.000	0.000	0.000
149	A	149	ILE	0	0.043	0.020	37.605	0.004	0.004	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.842	-0.884	39.913	0.105	0.105	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.928	0.983	41.271	-0.067	-0.067	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.030	-0.005	38.449	0.002	0.002	0.000	0.000	0.000	0.000
153	A	153	ASN	0	0.060	0.043	35.927	0.010	0.010	0.000	0.000	0.000	0.000
154	A	154	ALA	0	-0.009	0.005	38.461	0.006	0.006	0.000	0.000	0.000	0.000
155	A	155	HIS	0	0.008	-0.004	41.099	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	156	TYR	0	0.001	0.013	32.272	0.002	0.002	0.000	0.000	0.000	0.000
157	A	157	PHE	0	0.026	0.025	32.282	0.010	0.010	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.858	-0.914	37.356	0.117	0.117	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.872	0.948	39.193	-0.114	-0.114	0.000	0.000	0.000	0.000
160	A	160	LYS	1	0.965	0.979	39.097	-0.113	-0.113	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.010	-0.009	35.635	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.779	-0.887	36.977	0.132	0.132	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.822	-0.894	39.382	0.103	0.103	0.000	0.000	0.000	0.000
164	A	164	TYR	0	-0.077	-0.091	34.887	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	165	PHE	0	-0.014	0.001	35.923	0.002	0.002	0.000	0.000	0.000	0.000
166	A	166	PHE	0	-0.010	0.017	29.901	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	167	ASN	0	-0.012	-0.011	31.933	-0.012	-0.012	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.879	0.938	32.419	-0.095	-0.095	0.000	0.000	0.000	0.000
169	A	169	PHE	0	-0.017	-0.006	34.767	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.030	0.007	30.958	0.012	0.012	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.012	-0.004	32.375	-0.011	-0.011	0.000	0.000	0.000	0.000
172	A	172	SER	0	0.034	0.033	32.080	0.003	0.003	0.000	0.000	0.000	0.000
173	A	173	PHE	0	0.029	0.012	29.681	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.719	-0.848	31.614	0.020	0.020	0.000	0.000	0.000	0.000
175	A	175	PRO	0	0.034	0.019	29.633	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	176	SER	0	0.019	0.021	32.147	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	177	THR	0	0.040	0.035	35.451	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	GLN	0	-0.009	-0.009	33.668	0.001	0.001	0.000	0.000	0.000	0.000
179	A	179	GLN	0	-0.007	0.016	35.137	0.007	0.007	0.000	0.000	0.000	0.000
180	A	180	TRP	0	0.011	0.010	29.713	0.005	0.005	0.000	0.000	0.000	0.000
181	A	181	SER	0	-0.001	-0.006	36.190	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.045	-0.037	36.720	0.006	0.006	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.037	0.014	35.126	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.072	0.039	37.235	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.828	-0.877	36.508	0.090	0.090	0.000	0.000	0.000	0.000
186	A	186	SER	0	0.021	0.002	34.297	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	187	PRO	0	0.020	0.012	36.355	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	188	TRP	0	-0.054	-0.019	35.449	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	TYR	0	0.009	-0.011	31.943	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	GLY	0	0.055	0.039	32.233	0.007	0.007	0.000	0.000	0.000	0.000
191	A	191	THR	0	-0.035	-0.013	27.205	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	192	ALA	0	0.018	0.028	26.731	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.044	0.019	22.476	0.014	0.014	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.030	0.022	22.278	0.042	0.042	0.000	0.000	0.000	0.000
195	A	195	ALA	0	-0.054	-0.005	19.249	0.013	0.013	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.018	-0.007	20.465	-0.032	-0.032	0.000	0.000	0.000	0.000
197	A	197	VAL	0	-0.008	0.004	19.626	0.034	0.034	0.000	0.000	0.000	0.000
198	A	198	ASN	0	0.045	0.025	21.883	-0.031	-0.031	0.000	0.000	0.000	0.000
199	A	199	LYS	1	0.873	0.932	22.364	-0.140	-0.140	0.000	0.000	0.000	0.000
200	A	200	GLY	0	0.018	0.024	25.454	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.810	-0.918	28.637	0.074	0.074	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.871	0.942	29.198	-0.127	-0.127	0.000	0.000	0.000	0.000
203	A	203	THR	0	-0.010	-0.004	25.666	0.004	0.004	0.000	0.000	0.000	0.000
204	A	204	TRP	0	-0.033	-0.001	24.692	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.012	0.009	24.718	0.017	0.017	0.000	0.000	0.000	0.000
206	A	206	ILE	0	-0.004	-0.007	21.655	-0.013	-0.013	0.000	0.000	0.000	0.000
207	A	207	ASN	0	-0.028	-0.010	23.509	0.053	0.053	0.000	0.000	0.000	0.000
208	A	208	GLY	0	0.045	0.022	24.726	-0.014	-0.014	0.000	0.000	0.000	0.000
209	A	209	GLU	-1	-0.895	-0.974	25.626	0.258	0.258	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.000	-0.009	27.972	-0.010	-0.010	0.000	0.000	0.000	0.000
211	A	211	LYS	1	0.819	0.919	31.233	-0.174	-0.174	0.000	0.000	0.000	0.000
212	A	212	PRO	0	0.035	0.029	30.024	0.017	0.017	0.000	0.000	0.000	0.000
213	A	213	GLY	0	0.001	0.006	29.241	-0.010	-0.010	0.000	0.000	0.000	0.000
214	A	214	LEU	0	-0.045	-0.003	30.285	0.003	0.003	0.000	0.000	0.000	0.000
215	A	215	ARG	1	0.792	0.905	23.835	-0.329	-0.329	0.000	0.000	0.000	0.000
216	A	216	THR	0	-0.009	-0.007	28.246	-0.016	-0.016	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.764	-0.853	27.389	0.252	0.252	0.000	0.000	0.000	0.000
218	A	218	ALA	0	-0.010	-0.006	28.383	0.004	0.004	0.000	0.000	0.000	0.000
219	A	219	VAL	0	0.004	-0.003	26.370	0.026	0.026	0.000	0.000	0.000	0.000
220	A	220	PHE	0	-0.019	0.003	28.565	-0.018	-0.018	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.765	-0.879	28.884	0.169	0.169	0.000	0.000	0.000	0.000
222	A	222	LEU	0	-0.030	-0.009	29.650	-0.010	-0.010	0.000	0.000	0.000	0.000
223	A	223	ASP	-1	-0.713	-0.792	31.371	0.103	0.103	0.000	0.000	0.000	0.000
224	A	224	PHE	0	0.008	-0.020	30.757	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.006	0.006	34.431	-0.009	-0.009	0.000	0.000	0.000	0.000
226	A	226	GLY	0	0.040	0.012	36.856	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	227	ASN	0	-0.082	-0.058	39.922	0.001	0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.019	0.001	39.487	0.003	0.003	0.000	0.000	0.000	0.000
229	A	229	LEU	0	-0.015	-0.010	34.040	0.003	0.003	0.000	0.000	0.000	0.000
230	A	230	LYN	0	-0.035	0.011	36.773	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	231	TRP	0	0.030	0.012	32.425	0.013	0.013	0.000	0.000	0.000	0.000
232	A	232	ASN	0	-0.002	0.013	34.026	-0.011	-0.011	0.000	0.000	0.000	0.000
233	A	233	LYS	1	0.926	0.980	33.317	-0.159	-0.159	0.000	0.000	0.000	0.000
234	A	234	LEU	0	-0.019	-0.009	28.935	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	235	ALA	0	-0.001	0.005	30.418	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	236	PRO	0	-0.011	-0.003	29.396	0.012	0.012	0.000	0.000	0.000	0.000
237	A	237	VAL	0	0.002	0.001	23.413	0.005	0.005	0.000	0.000	0.000	0.000
238	A	238	SER	0	-0.005	-0.009	23.034	0.016	0.016	0.000	0.000	0.000	0.000
239	A	239	SER	0	-0.037	-0.017	25.116	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	240	PRO	0	0.002	0.004	28.322	0.013	0.013	0.000	0.000	0.000	0.000
241	A	241	ASP	-1	-0.731	-0.853	27.794	0.241	0.241	0.000	0.000	0.000	0.000
242	A	242	GLY	0	0.053	0.045	25.895	-0.009	-0.009	0.000	0.000	0.000	0.000
243	A	243	VAL	0	-0.070	-0.024	20.497	0.009	0.009	0.000	0.000	0.000	0.000
244	A	244	ALA	0	0.034	0.015	22.144	-0.031	-0.031	0.000	0.000	0.000	0.000
245	A	245	GLY	0	0.032	0.000	18.914	0.037	0.037	0.000	0.000	0.000	0.000
246	A	246	GLY	0	0.019	0.018	16.944	0.093	0.093	0.000	0.000	0.000	0.000
247	A	247	PHE	0	-0.023	-0.013	11.836	0.006	0.006	0.000	0.000	0.000	0.000
248	A	248	ALA	0	0.005	0.015	15.774	-0.020	-0.020	0.000	0.000	0.000	0.000
249	A	249	GLY	0	0.073	0.013	16.838	0.010	0.010	0.000	0.000	0.000	0.000
250	A	250	ILE	0	-0.010	0.021	17.826	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	251	SER	0	-0.027	-0.006	16.890	0.012	0.012	0.000	0.000	0.000	0.000
252	A	252	ASN	0	-0.066	-0.059	18.903	-0.030	-0.030	0.000	0.000	0.000	0.000
253	A	253	ASP	-1	-0.828	-0.907	21.910	0.133	0.133	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.039	-0.002	21.293	0.003	0.003	0.000	0.000	0.000	0.000
255	A	255	LEU	0	-0.013	0.005	20.920	0.024	0.024	0.000	0.000	0.000	0.000
256	A	256	ILE	0	-0.007	-0.021	15.391	0.012	0.012	0.000	0.000	0.000	0.000
257	A	257	PHE	0	-0.022	-0.020	18.420	-0.010	-0.010	0.000	0.000	0.000	0.000
258	A	258	ALA	0	0.025	0.002	13.942	0.009	0.009	0.000	0.000	0.000	0.000
259	A	259	GLY	0	0.034	0.045	14.906	0.016	0.016	0.000	0.000	0.000	0.000
260	A	260	GLY	0	0.047	0.008	15.781	-0.102	-0.102	0.000	0.000	0.000	0.000
261	A	261	ALA	0	-0.060	-0.033	18.145	0.022	0.022	0.000	0.000	0.000	0.000
262	A	262	GLY	0	0.044	0.009	20.474	-0.031	-0.031	0.000	0.000	0.000	0.000
263	A	263	PHE	0	-0.047	-0.017	24.152	0.011	0.011	0.000	0.000	0.000	0.000
264	A	264	LYS	1	0.956	0.999	27.002	-0.298	-0.298	0.000	0.000	0.000	0.000
265	A	265	GLY	0	0.035	0.011	28.517	-0.010	-0.010	0.000	0.000	0.000	0.000
266	A	266	SER	0	0.011	-0.003	29.837	-0.013	-0.013	0.000	0.000	0.000	0.000
267	A	267	ARG	1	0.848	0.909	32.177	-0.211	-0.211	0.000	0.000	0.000	0.000
268	A	268	GLU	-1	-0.915	-0.957	33.877	0.164	0.164	0.000	0.000	0.000	0.000
269	A	269	ASN	0	-0.015	-0.014	34.990	-0.017	-0.017	0.000	0.000	0.000	0.000
270	A	270	TYR	0	-0.046	-0.037	36.003	-0.010	-0.010	0.000	0.000	0.000	0.000
271	A	271	GLN	0	-0.042	-0.030	37.211	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	272	ASN	0	-0.023	0.001	39.886	-0.011	-0.011	0.000	0.000	0.000	0.000
273	A	273	GLY	0	-0.032	-0.013	41.502	-0.006	-0.006	0.000	0.000	0.000	0.000
274	A	274	LYS	1	0.865	0.944	37.833	-0.150	-0.150	0.000	0.000	0.000	0.000
275	A	275	ASN	0	0.006	-0.009	38.502	0.012	0.012	0.000	0.000	0.000	0.000
276	A	276	TYR	0	0.054	0.071	33.737	0.008	0.008	0.000	0.000	0.000	0.000
277	A	277	ALA	0	0.015	-0.001	33.972	0.001	0.001	0.000	0.000	0.000	0.000
278	A	278	HIS	0	0.013	0.002	29.606	0.002	0.002	0.000	0.000	0.000	0.000
279	A	279	GLU	-1	-0.873	-0.913	32.116	0.147	0.147	0.000	0.000	0.000	0.000
280	A	280	GLY	0	0.032	0.021	33.596	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	281	LEU	0	-0.058	0.029	29.540	0.009	0.009	0.000	0.000	0.000	0.000
282	A	282	LYS	1	0.947	0.962	22.875	-0.352	-0.352	0.000	0.000	0.000	0.000
283	A	283	LYS	1	0.969	0.986	21.277	-0.399	-0.399	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.067	-0.022	21.602	0.013	0.013	0.000	0.000	0.000	0.000
285	A	285	TYR	0	-0.038	-0.040	16.312	-0.035	-0.035	0.000	0.000	0.000	0.000
286	A	286	SER	0	0.007	0.004	17.892	0.020	0.020	0.000	0.000	0.000	0.000
287	A	287	THR	0	0.021	0.014	14.013	0.074	0.074	0.000	0.000	0.000	0.000
288	A	288	ASP	-1	-0.857	-0.892	15.383	0.575	0.575	0.000	0.000	0.000	0.000
289	A	289	ILE	0	-0.012	-0.009	12.788	0.060	0.060	0.000	0.000	0.000	0.000
290	A	290	HIS	0	-0.017	-0.012	17.210	-0.077	-0.077	0.000	0.000	0.000	0.000
291	A	291	LEU	0	0.013	0.001	18.640	0.030	0.030	0.000	0.000	0.000	0.000
292	A	292	TRP	0	-0.001	0.013	21.978	-0.015	-0.015	0.000	0.000	0.000	0.000
293	A	293	HIS	0	0.028	0.043	25.384	-0.005	-0.005	0.000	0.000	0.000	0.000
294	A	294	ASN	0	0.025	0.037	28.048	-0.035	-0.035	0.000	0.000	0.000	0.000
295	A	295	GLY	0	-0.015	-0.010	30.541	0.000	0.000	0.000	0.000	0.000	0.000
296	A	296	LYS	1	0.797	0.894	26.887	-0.289	-0.289	0.000	0.000	0.000	0.000
297	A	297	TRP	0	0.048	0.005	22.157	0.013	0.013	0.000	0.000	0.000	0.000
298	A	298	ASP	-1	-0.821	-0.879	24.784	0.250	0.250	0.000	0.000	0.000	0.000
299	A	299	LYS	1	0.856	0.910	19.621	-0.483	-0.483	0.000	0.000	0.000	0.000
300	A	300	SER	0	-0.034	-0.004	19.360	-0.040	-0.040	0.000	0.000	0.000	0.000
301	A	301	GLY	0	0.020	0.007	16.206	0.002	0.002	0.000	0.000	0.000	0.000
302	A	302	GLU	-1	-0.828	-0.908	14.881	0.537	0.537	0.000	0.000	0.000	0.000
303	A	303	LEU	0	-0.071	-0.019	9.834	0.142	0.142	0.000	0.000	0.000	0.000
304	A	304	SER	0	0.000	-0.019	9.164	-0.017	-0.017	0.000	0.000	0.000	0.000
305	A	305	GLN	0	0.000	0.005	7.921	-0.513	-0.513	0.000	0.000	0.000	0.000
306	A	306	GLY	0	0.011	0.014	11.853	0.125	0.125	0.000	0.000	0.000	0.000
307	A	307	ARG	1	0.797	0.887	6.059	-3.376	-3.376	0.000	0.000	0.000	0.000
308	A	308	ALA	0	-0.006	0.014	13.207	-0.087	-0.087	0.000	0.000	0.000	0.000
309	A	309	TYR	0	0.015	0.024	14.403	0.042	0.042	0.000	0.000	0.000	0.000
310	A	310	GLY	0	0.105	0.045	11.559	0.028	0.028	0.000	0.000	0.000	0.000
311	A	311	VAL	0	-0.050	0.008	10.945	-0.188	-0.188	0.000	0.000	0.000	0.000
312	A	312	SER	0	0.009	-0.012	10.954	0.255	0.255	0.000	0.000	0.000	0.000
313	A	313	LEU	0	-0.035	-0.020	11.079	-0.130	-0.130	0.000	0.000	0.000	0.000
314	A	314	PRO	0	0.018	0.038	13.178	0.066	0.066	0.000	0.000	0.000	0.000
315	A	315	TRP	0	0.057	0.010	8.259	-0.105	-0.105	0.000	0.000	0.000	0.000
316	A	316	ASN	0	0.016	-0.007	13.013	0.075	0.075	0.000	0.000	0.000	0.000
317	A	317	ASN	0	0.052	0.055	15.815	0.062	0.062	0.000	0.000	0.000	0.000
318	A	318	SER	0	0.015	0.031	12.555	0.059	0.059	0.000	0.000	0.000	0.000
319	A	319	LEU	0	-0.014	0.009	12.461	-0.071	-0.071	0.000	0.000	0.000	0.000
320	A	320	LEU	0	-0.014	-0.004	6.491	0.140	0.140	0.000	0.000	0.000	0.000
321	A	321	ILE	0	-0.002	0.001	8.325	-0.171	-0.171	0.000	0.000	0.000	0.000
322	A	322	ILE	0	0.015	-0.004	6.150	0.992	0.992	0.000	0.000	0.000	0.000
323	A	323	GLY	0	0.037	0.038	6.230	-0.712	-0.712	0.000	0.000	0.000	0.000
324	A	324	GLY	0	0.012	-0.005	8.052	0.131	0.131	0.000	0.000	0.000	0.000
325	A	325	GLU	-1	-0.878	-0.927	11.384	0.460	0.460	0.000	0.000	0.000	0.000
326	A	326	THR	0	0.002	0.011	11.207	0.025	0.025	0.000	0.000	0.000	0.000
327	A	327	ALA	0	0.063	0.008	14.329	-0.112	-0.112	0.000	0.000	0.000	0.000
328	A	328	GLY	0	-0.034	-0.019	17.090	-0.004	-0.004	0.000	0.000	0.000	0.000
329	A	329	GLY	0	0.041	0.029	17.809	-0.055	-0.055	0.000	0.000	0.000	0.000
330	A	330	LYS	1	0.878	0.953	13.566	-0.473	-0.473	0.000	0.000	0.000	0.000
331	A	331	ALA	0	0.036	0.014	12.462	0.106	0.106	0.000	0.000	0.000	0.000
332	A	332	VAL	0	-0.014	-0.002	7.256	-0.132	-0.132	0.000	0.000	0.000	0.000
333	A	333	THR	0	-0.021	-0.036	4.679	-0.231	-0.199	-0.001	-0.007	-0.023	0.000
334	A	334	ASP	-1	-0.749	-0.826	2.203	2.546	3.842	3.108	-1.995	-2.408	0.013
335	A	335	SER	0	0.001	-0.042	1.779	-8.544	-17.193	16.237	-3.497	-4.091	0.029
336	A	336	VAL	0	-0.050	-0.002	2.747	-1.319	0.223	0.623	-0.864	-1.302	-0.007
337	A	337	LEU	0	-0.022	-0.001	5.437	-0.726	-0.726	0.000	0.000	0.000	0.000
338	A	338	ILE	0	0.012	0.016	8.245	0.076	0.076	0.000	0.000	0.000	0.000
339	A	339	THR	0	-0.010	0.003	11.582	-0.095	-0.095	0.000	0.000	0.000	0.000
340	A	340	VAL	0	0.023	0.011	14.545	0.045	0.045	0.000	0.000	0.000	0.000
341	A	341	LYS	1	0.961	0.971	15.234	-0.339	-0.339	0.000	0.000	0.000	0.000
342	A	342	ASP	-1	-0.858	-0.930	19.169	0.158	0.158	0.000	0.000	0.000	0.000
343	A	343	ASN	0	0.027	0.034	22.494	-0.023	-0.023	0.000	0.000	0.000	0.000
344	A	344	LYS	1	0.856	0.938	20.278	-0.210	-0.210	0.000	0.000	0.000	0.000
345	A	345	VAL	0	0.032	0.008	14.772	-0.010	-0.010	0.000	0.000	0.000	0.000
346	A	346	THR	0	-0.102	-0.033	13.327	-0.023	-0.023	0.000	0.000	0.000	0.000
347	A	347	VAL	0	0.015	-0.007	8.471	-0.028	-0.028	0.000	0.000	0.000	0.000
348	A	348	GLN	0	-0.041	-0.025	6.436	-0.342	-0.342	0.000	0.000	0.000	0.000
349	A	349	ASN	0	0.046	0.005	4.138	0.007	0.142	-0.001	-0.016	-0.118	0.000
350	A	0	NME	0	0.039	0.035	2.691	-1.551	-0.487	1.280	-1.071	-1.274	0.010
351	A	2001	HOH	0	-0.034	-0.018	2.582	1.173	2.313	0.208	-0.702	-0.646	-0.004
352	A	2005	HOH	0	-0.031	-0.014	2.952	0.535	1.453	0.333	-0.647	-0.604	-0.003
353	A	2006	HOH	0	-0.035	-0.031	7.097	-0.120	-0.120	0.000	0.000	0.000	0.000
354	A	2007	HOH	0	0.022	0.018	5.155	-0.612	-0.597	-0.001	0.000	-0.015	0.000
355	A	2009	HOH	0	-0.056	-0.043	8.320	-0.047	-0.047	0.000	0.000	0.000	0.000
356	A	2010	HOH	0	-0.025	-0.036	13.894	-0.011	-0.011	0.000	0.000	0.000	0.000
357	A	2012	HOH	0	-0.024	-0.021	18.658	-0.008	-0.008	0.000	0.000	0.000	0.000
358	A	2013	HOH	0	-0.053	-0.044	18.954	0.000	0.000	0.000	0.000	0.000	0.000
359	A	2014	HOH	0	0.006	0.005	12.124	-0.038	-0.038	0.000	0.000	0.000	0.000
360	A	2015	HOH	0	-0.041	-0.026	15.387	0.000	0.000	0.000	0.000	0.000	0.000
361	A	2016	HOH	0	-0.006	-0.020	17.710	0.009	0.009	0.000	0.000	0.000	0.000
362	A	2017	HOH	0	-0.032	-0.017	18.003	-0.006	-0.006	0.000	0.000	0.000	0.000
363	A	2018	HOH	0	-0.044	-0.034	17.129	0.009	0.009	0.000	0.000	0.000	0.000
364	A	2019	HOH	0	-0.006	-0.008	19.913	0.010	0.010	0.000	0.000	0.000	0.000
365	A	2020	HOH	0	0.018	0.012	18.046	0.000	0.000	0.000	0.000	0.000	0.000
366	A	2021	HOH	0	-0.032	-0.037	19.836	0.000	0.000	0.000	0.000	0.000	0.000
367	A	2022	HOH	0	0.004	-0.007	21.541	-0.006	-0.006	0.000	0.000	0.000	0.000
368	A	2025	HOH	0	0.055	0.033	18.584	-0.018	-0.018	0.000	0.000	0.000	0.000
369	A	2033	HOH	0	-0.037	-0.032	19.478	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	2035	HOH	0	-0.030	-0.015	18.395	-0.004	-0.004	0.000	0.000	0.000	0.000
371	A	2037	HOH	0	-0.023	-0.023	16.649	-0.003	-0.003	0.000	0.000	0.000	0.000
372	A	2039	HOH	0	0.023	0.022	21.849	0.010	0.010	0.000	0.000	0.000	0.000
373	A	2040	HOH	0	-0.033	-0.024	20.713	-0.005	-0.005	0.000	0.000	0.000	0.000
374	A	2041	HOH	0	0.029	0.040	24.888	0.001	0.001	0.000	0.000	0.000	0.000
375	A	2049	HOH	0	0.027	0.011	17.165	-0.035	-0.035	0.000	0.000	0.000	0.000
376	A	2051	HOH	0	-0.027	-0.023	8.959	-0.017	-0.017	0.000	0.000	0.000	0.000
377	A	2052	HOH	0	0.033	0.015	11.902	-0.046	-0.046	0.000	0.000	0.000	0.000
378	A	2056	HOH	0	0.006	0.009	12.788	0.063	0.063	0.000	0.000	0.000	0.000
379	A	2057	HOH	0	-0.025	-0.025	18.861	-0.005	-0.005	0.000	0.000	0.000	0.000
380	A	2058	HOH	0	0.020	0.014	16.630	-0.009	-0.009	0.000	0.000	0.000	0.000
381	A	2059	HOH	0	-0.004	-0.021	18.562	0.016	0.016	0.000	0.000	0.000	0.000
382	A	2060	HOH	0	-0.042	-0.030	25.437	-0.006	-0.006	0.000	0.000	0.000	0.000
383	A	2061	HOH	0	0.001	-0.008	25.905	0.005	0.005	0.000	0.000	0.000	0.000
384	A	2063	HOH	0	-0.040	-0.024	30.022	-0.004	-0.004	0.000	0.000	0.000	0.000
385	A	2064	HOH	0	-0.001	-0.005	29.682	0.002	0.002	0.000	0.000	0.000	0.000
386	A	2065	HOH	0	-0.026	-0.025	26.080	0.001	0.001	0.000	0.000	0.000	0.000
387	A	2069	HOH	0	0.020	0.013	18.506	0.022	0.022	0.000	0.000	0.000	0.000
388	A	2070	HOH	0	-0.023	-0.006	20.749	-0.011	-0.011	0.000	0.000	0.000	0.000
389	A	2072	HOH	0	-0.047	-0.030	23.105	-0.006	-0.006	0.000	0.000	0.000	0.000
390	A	2073	HOH	0	-0.013	-0.028	24.884	-0.010	-0.010	0.000	0.000	0.000	0.000
391	A	2076	HOH	0	-0.033	-0.024	22.573	0.010	0.010	0.000	0.000	0.000	0.000
392	A	2081	HOH	0	-0.050	-0.033	17.785	0.006	0.006	0.000	0.000	0.000	0.000
393	A	2085	HOH	0	-0.039	-0.037	21.570	-0.010	-0.010	0.000	0.000	0.000	0.000
394	A	2086	HOH	0	0.004	0.001	20.929	-0.003	-0.003	0.000	0.000	0.000	0.000
395	A	2087	HOH	0	0.003	-0.002	21.856	0.011	0.011	0.000	0.000	0.000	0.000
396	A	2090	HOH	0	0.030	0.018	26.940	-0.003	-0.003	0.000	0.000	0.000	0.000
397	A	2091	HOH	0	-0.019	-0.019	29.606	-0.003	-0.003	0.000	0.000	0.000	0.000
398	A	2092	HOH	0	-0.067	-0.053	30.288	0.003	0.003	0.000	0.000	0.000	0.000
399	A	2093	HOH	0	-0.017	-0.022	24.075	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	2094	HOH	0	0.028	0.022	24.469	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	2096	HOH	0	0.029	0.022	29.785	-0.002	-0.002	0.000	0.000	0.000	0.000
402	A	2099	HOH	0	-0.007	-0.022	28.458	-0.004	-0.004	0.000	0.000	0.000	0.000
403	A	2101	HOH	0	-0.040	-0.035	22.976	-0.007	-0.007	0.000	0.000	0.000	0.000
404	A	2102	HOH	0	-0.047	-0.029	31.249	-0.002	-0.002	0.000	0.000	0.000	0.000
405	A	2103	HOH	0	0.001	-0.001	28.851	0.003	0.003	0.000	0.000	0.000	0.000
406	A	2109	HOH	0	-0.069	-0.066	42.099	0.000	0.000	0.000	0.000	0.000	0.000
407	A	2110	HOH	0	-0.028	-0.030	39.451	0.000	0.000	0.000	0.000	0.000	0.000
408	A	2111	HOH	0	-0.031	-0.017	41.680	0.001	0.001	0.000	0.000	0.000	0.000
409	A	2112	HOH	0	-0.037	-0.025	32.294	0.002	0.002	0.000	0.000	0.000	0.000
410	A	2114	HOH	0	0.010	0.003	26.191	-0.007	-0.007	0.000	0.000	0.000	0.000
411	A	2115	HOH	0	0.033	0.033	28.777	-0.003	-0.003	0.000	0.000	0.000	0.000
412	A	2116	HOH	0	-0.038	-0.033	34.370	0.001	0.001	0.000	0.000	0.000	0.000
413	A	2117	HOH	0	0.009	-0.004	35.600	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	2118	HOH	0	-0.018	-0.023	33.573	0.000	0.000	0.000	0.000	0.000	0.000
415	A	2120	HOH	0	-0.053	-0.041	34.836	-0.002	-0.002	0.000	0.000	0.000	0.000
416	A	2121	HOH	0	0.025	0.005	33.070	0.001	0.001	0.000	0.000	0.000	0.000
417	A	2123	HOH	0	-0.012	-0.016	31.385	-0.004	-0.004	0.000	0.000	0.000	0.000
418	A	2125	HOH	0	-0.043	-0.029	26.597	-0.004	-0.004	0.000	0.000	0.000	0.000
419	A	2126	HOH	0	0.012	0.002	30.049	0.004	0.004	0.000	0.000	0.000	0.000
420	A	2127	HOH	0	-0.045	-0.046	27.850	0.001	0.001	0.000	0.000	0.000	0.000
421	A	2130	HOH	0	-0.037	-0.039	20.811	-0.017	-0.017	0.000	0.000	0.000	0.000
422	A	2131	HOH	0	-0.029	-0.014	28.151	0.000	0.000	0.000	0.000	0.000	0.000
423	A	2132	HOH	0	-0.026	-0.014	26.319	0.003	0.003	0.000	0.000	0.000	0.000
424	A	2133	HOH	0	-0.012	-0.005	20.377	0.013	0.013	0.000	0.000	0.000	0.000
425	A	2136	HOH	0	-0.001	0.001	29.269	0.003	0.003	0.000	0.000	0.000	0.000
426	A	2139	HOH	0	0.035	0.024	32.297	0.002	0.002	0.000	0.000	0.000	0.000
427	A	2140	HOH	0	-0.033	-0.020	34.044	-0.003	-0.003	0.000	0.000	0.000	0.000
428	A	2142	HOH	0	-0.038	-0.025	34.740	0.002	0.002	0.000	0.000	0.000	0.000
429	A	2144	HOH	0	-0.028	-0.027	32.688	0.002	0.002	0.000	0.000	0.000	0.000
430	A	2147	HOH	0	0.011	-0.002	38.330	0.002	0.002	0.000	0.000	0.000	0.000
431	A	2148	HOH	0	-0.032	-0.016	37.559	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	2149	HOH	0	-0.017	-0.014	38.384	0.001	0.001	0.000	0.000	0.000	0.000
433	A	2150	HOH	0	0.034	0.031	38.245	0.000	0.000	0.000	0.000	0.000	0.000
434	A	2151	HOH	0	-0.028	-0.023	38.460	0.001	0.001	0.000	0.000	0.000	0.000
435	A	2152	HOH	0	-0.005	-0.007	25.703	0.008	0.008	0.000	0.000	0.000	0.000
436	A	2154	HOH	0	0.033	0.017	20.206	-0.015	-0.015	0.000	0.000	0.000	0.000
437	A	2155	HOH	0	-0.030	-0.025	20.573	-0.005	-0.005	0.000	0.000	0.000	0.000
438	A	2158	HOH	0	-0.012	-0.018	21.882	-0.005	-0.005	0.000	0.000	0.000	0.000
439	A	2159	HOH	0	-0.064	-0.082	26.483	-0.006	-0.006	0.000	0.000	0.000	0.000
440	A	2160	HOH	0	0.028	0.022	28.807	-0.004	-0.004	0.000	0.000	0.000	0.000
441	A	2161	HOH	0	0.023	0.015	28.398	0.002	0.002	0.000	0.000	0.000	0.000
442	A	2162	HOH	0	-0.041	-0.015	31.307	0.001	0.001	0.000	0.000	0.000	0.000
443	A	2163	HOH	0	0.016	0.024	33.722	-0.002	-0.002	0.000	0.000	0.000	0.000
444	A	2164	HOH	0	-0.027	-0.040	35.263	-0.003	-0.003	0.000	0.000	0.000	0.000
445	A	2165	HOH	0	-0.015	-0.023	31.771	0.004	0.004	0.000	0.000	0.000	0.000
446	A	2166	HOH	0	-0.027	-0.014	30.223	-0.004	-0.004	0.000	0.000	0.000	0.000
447	A	2167	HOH	0	-0.032	-0.034	33.003	-0.002	-0.002	0.000	0.000	0.000	0.000
448	A	2168	HOH	0	-0.025	-0.028	29.943	0.006	0.006	0.000	0.000	0.000	0.000
449	A	2169	HOH	0	0.012	0.006	33.706	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	2171	HOH	0	-0.004	-0.005	39.517	-0.002	-0.002	0.000	0.000	0.000	0.000
451	A	2172	HOH	0	-0.001	0.005	38.382	-0.002	-0.002	0.000	0.000	0.000	0.000
452	A	2173	HOH	0	-0.007	-0.005	37.717	0.000	0.000	0.000	0.000	0.000	0.000
453	A	2174	HOH	0	-0.048	-0.054	38.034	0.002	0.002	0.000	0.000	0.000	0.000
454	A	2177	HOH	0	-0.033	-0.027	34.846	0.003	0.003	0.000	0.000	0.000	0.000
455	A	2178	HOH	0	-0.037	-0.036	37.137	0.002	0.002	0.000	0.000	0.000	0.000
456	A	2179	HOH	0	-0.052	-0.033	41.751	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	2180	HOH	0	-0.031	-0.009	39.496	-0.001	-0.001	0.000	0.000	0.000	0.000
458	A	2181	HOH	0	-0.016	-0.009	40.971	0.000	0.000	0.000	0.000	0.000	0.000
459	A	2182	HOH	0	-0.084	-0.090	41.938	-0.002	-0.002	0.000	0.000	0.000	0.000
460	A	2183	HOH	0	-0.030	-0.017	41.894	0.002	0.002	0.000	0.000	0.000	0.000
461	A	2184	HOH	0	-0.022	-0.024	39.084	0.002	0.002	0.000	0.000	0.000	0.000
462	A	2185	HOH	0	0.009	0.021	42.721	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	2186	HOH	0	-0.082	-0.070	38.101	0.003	0.003	0.000	0.000	0.000	0.000
464	A	2187	HOH	0	-0.039	-0.019	39.545	0.000	0.000	0.000	0.000	0.000	0.000
465	A	2190	HOH	0	-0.003	-0.018	43.062	0.001	0.001	0.000	0.000	0.000	0.000
466	A	2192	HOH	0	-0.061	-0.040	45.764	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	2194	HOH	0	-0.027	-0.021	44.010	-0.002	-0.002	0.000	0.000	0.000	0.000
468	A	2195	HOH	0	-0.001	0.012	46.198	0.001	0.001	0.000	0.000	0.000	0.000
469	A	2196	HOH	0	0.018	0.006	44.294	-0.001	-0.001	0.000	0.000	0.000	0.000
470	A	2197	HOH	0	-0.023	-0.022	48.851	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	2198	HOH	0	-0.048	-0.031	45.263	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	2199	HOH	0	-0.042	-0.042	45.782	0.000	0.000	0.000	0.000	0.000	0.000
473	A	2200	HOH	0	-0.020	-0.017	44.135	-0.001	-0.001	0.000	0.000	0.000	0.000
474	A	2201	HOH	0	-0.007	-0.013	37.622	0.001	0.001	0.000	0.000	0.000	0.000
475	A	2202	HOH	0	-0.019	-0.032	43.952	-0.002	-0.002	0.000	0.000	0.000	0.000
476	A	2203	HOH	0	-0.039	-0.030	40.279	0.003	0.003	0.000	0.000	0.000	0.000
477	A	2206	HOH	0	0.015	0.005	51.190	0.001	0.001	0.000	0.000	0.000	0.000
478	A	2209	HOH	0	-0.042	-0.032	39.769	0.002	0.002	0.000	0.000	0.000	0.000
479	A	2210	HOH	0	0.020	0.015	34.209	0.000	0.000	0.000	0.000	0.000	0.000
480	A	2211	HOH	0	-0.022	-0.024	40.042	0.003	0.003	0.000	0.000	0.000	0.000
481	A	2215	HOH	0	0.009	-0.003	31.632	-0.002	-0.002	0.000	0.000	0.000	0.000
482	A	2216	HOH	0	0.031	0.027	29.809	-0.005	-0.005	0.000	0.000	0.000	0.000
483	A	2217	HOH	0	-0.008	-0.010	42.868	-0.001	-0.001	0.000	0.000	0.000	0.000
484	A	2218	HOH	0	0.019	0.027	42.701	0.003	0.003	0.000	0.000	0.000	0.000
485	A	2219	HOH	0	-0.013	-0.018	35.254	-0.003	-0.003	0.000	0.000	0.000	0.000
486	A	2220	HOH	0	-0.040	-0.019	37.551	0.003	0.003	0.000	0.000	0.000	0.000
487	A	2221	HOH	0	-0.026	-0.017	37.984	-0.001	-0.001	0.000	0.000	0.000	0.000
488	A	2223	HOH	0	-0.049	-0.033	44.062	-0.001	-0.001	0.000	0.000	0.000	0.000
489	A	2224	HOH	0	-0.025	-0.017	40.775	-0.001	-0.001	0.000	0.000	0.000	0.000
490	A	2225	HOH	0	-0.002	-0.018	35.851	-0.001	-0.001	0.000	0.000	0.000	0.000
491	A	2226	HOH	0	-0.005	-0.005	36.519	-0.001	-0.001	0.000	0.000	0.000	0.000
492	A	2228	HOH	0	-0.023	-0.007	40.089	0.000	0.000	0.000	0.000	0.000	0.000
493	A	2229	HOH	0	0.011	0.004	40.138	-0.002	-0.002	0.000	0.000	0.000	0.000
494	A	2230	HOH	0	0.000	-0.018	35.596	-0.002	-0.002	0.000	0.000	0.000	0.000
495	A	2231	HOH	0	-0.034	-0.025	36.276	-0.001	-0.001	0.000	0.000	0.000	0.000
496	A	2232	HOH	0	-0.061	-0.061	37.995	0.001	0.001	0.000	0.000	0.000	0.000
497	A	2233	HOH	0	-0.056	-0.046	33.557	0.000	0.000	0.000	0.000	0.000	0.000
498	A	2234	HOH	0	-0.004	0.002	35.034	-0.001	-0.001	0.000	0.000	0.000	0.000
499	A	2235	HOH	0	-0.010	-0.003	31.832	-0.002	-0.002	0.000	0.000	0.000	0.000
500	A	2236	HOH	0	-0.042	-0.031	37.646	-0.002	-0.002	0.000	0.000	0.000	0.000
501	A	2237	HOH	0	-0.025	-0.016	38.455	-0.001	-0.001	0.000	0.000	0.000	0.000
502	A	2238	HOH	0	0.042	0.028	38.380	0.002	0.002	0.000	0.000	0.000	0.000
503	A	2239	HOH	0	0.016	0.003	35.664	0.000	0.000	0.000	0.000	0.000	0.000
504	A	2241	HOH	0	-0.041	-0.023	41.205	0.001	0.001	0.000	0.000	0.000	0.000
505	A	2242	HOH	0	-0.032	-0.025	39.942	-0.002	-0.002	0.000	0.000	0.000	0.000
506	A	2243	HOH	0	0.030	0.014	38.746	0.000	0.000	0.000	0.000	0.000	0.000
507	A	2244	HOH	0	-0.004	0.004	36.385	0.002	0.002	0.000	0.000	0.000	0.000
508	A	2245	HOH	0	-0.002	-0.010	38.845	0.001	0.001	0.000	0.000	0.000	0.000
509	A	2246	HOH	0	-0.017	-0.008	37.377	0.000	0.000	0.000	0.000	0.000	0.000
510	A	2247	HOH	0	-0.046	-0.029	42.683	-0.001	-0.001	0.000	0.000	0.000	0.000
511	A	2248	HOH	0	-0.031	-0.031	39.994	0.000	0.000	0.000	0.000	0.000	0.000
512	A	2249	HOH	0	0.031	0.021	39.016	0.003	0.003	0.000	0.000	0.000	0.000
513	A	2250	HOH	0	-0.028	-0.022	39.413	-0.001	-0.001	0.000	0.000	0.000	0.000
514	A	2251	HOH	0	0.000	0.014	32.152	-0.006	-0.006	0.000	0.000	0.000	0.000
515	A	2252	HOH	0	0.001	0.009	39.113	-0.002	-0.002	0.000	0.000	0.000	0.000
516	A	2253	HOH	0	0.001	-0.004	31.343	0.005	0.005	0.000	0.000	0.000	0.000
517	A	2254	HOH	0	0.037	0.036	33.665	-0.003	-0.003	0.000	0.000	0.000	0.000
518	A	2255	HOH	0	0.007	0.006	35.578	0.002	0.002	0.000	0.000	0.000	0.000
519	A	2256	HOH	0	-0.025	-0.034	28.398	-0.004	-0.004	0.000	0.000	0.000	0.000
520	A	2259	HOH	0	-0.022	-0.013	21.496	0.021	0.021	0.000	0.000	0.000	0.000
521	A	2260	HOH	0	-0.015	-0.020	19.350	-0.007	-0.007	0.000	0.000	0.000	0.000
522	A	2261	HOH	0	-0.035	-0.019	21.486	0.001	0.001	0.000	0.000	0.000	0.000
523	A	2262	HOH	0	0.004	0.005	18.210	-0.025	-0.025	0.000	0.000	0.000	0.000
524	A	2263	HOH	0	0.009	0.014	23.149	0.008	0.008	0.000	0.000	0.000	0.000
525	A	2264	HOH	0	0.023	0.020	19.786	0.004	0.004	0.000	0.000	0.000	0.000
526	A	2265	HOH	0	-0.035	-0.033	28.269	0.002	0.002	0.000	0.000	0.000	0.000
527	A	2266	HOH	0	0.038	0.027	24.594	0.004	0.004	0.000	0.000	0.000	0.000
528	A	2267	HOH	0	-0.030	-0.015	36.125	0.000	0.000	0.000	0.000	0.000	0.000
529	A	2269	HOH	0	-0.015	-0.015	31.382	-0.005	-0.005	0.000	0.000	0.000	0.000
530	A	2270	HOH	0	-0.020	-0.008	27.300	-0.008	-0.008	0.000	0.000	0.000	0.000
531	A	2272	HOH	0	-0.036	-0.024	33.531	-0.005	-0.005	0.000	0.000	0.000	0.000
532	A	2273	HOH	0	-0.048	-0.039	33.396	-0.004	-0.004	0.000	0.000	0.000	0.000
533	A	2274	HOH	0	-0.006	-0.014	28.560	0.008	0.008	0.000	0.000	0.000	0.000
534	A	2276	HOH	0	0.009	-0.004	32.221	-0.004	-0.004	0.000	0.000	0.000	0.000
535	A	2277	HOH	0	-0.038	-0.037	32.024	-0.005	-0.005	0.000	0.000	0.000	0.000
536	A	2278	HOH	0	-0.052	-0.029	32.707	-0.004	-0.004	0.000	0.000	0.000	0.000
537	A	2279	HOH	0	-0.022	-0.051	36.445	0.003	0.003	0.000	0.000	0.000	0.000
538	A	2280	HOH	0	-0.038	-0.028	36.421	0.000	0.000	0.000	0.000	0.000	0.000
539	A	2281	HOH	0	-0.001	0.001	37.684	-0.003	-0.003	0.000	0.000	0.000	0.000
540	A	2282	HOH	0	-0.073	-0.059	38.018	-0.003	-0.003	0.000	0.000	0.000	0.000
541	A	2283	HOH	0	-0.047	-0.024	39.013	-0.002	-0.002	0.000	0.000	0.000	0.000
542	A	2286	HOH	0	-0.031	-0.021	38.828	0.001	0.001	0.000	0.000	0.000	0.000
543	A	2287	HOH	0	-0.006	-0.026	38.168	0.001	0.001	0.000	0.000	0.000	0.000
544	A	2288	HOH	0	0.019	0.012	37.793	0.002	0.002	0.000	0.000	0.000	0.000
545	A	2289	HOH	0	0.009	-0.002	31.486	0.000	0.000	0.000	0.000	0.000	0.000
546	A	2290	HOH	0	0.057	0.029	31.396	0.003	0.003	0.000	0.000	0.000	0.000
547	A	2292	HOH	0	0.021	0.013	24.990	-0.009	-0.009	0.000	0.000	0.000	0.000
548	A	2295	HOH	0	-0.014	-0.012	30.276	-0.008	-0.008	0.000	0.000	0.000	0.000
549	A	2296	HOH	0	-0.021	-0.020	32.724	-0.002	-0.002	0.000	0.000	0.000	0.000
550	A	2297	HOH	0	-0.012	-0.013	32.361	-0.005	-0.005	0.000	0.000	0.000	0.000
551	A	2298	HOH	0	-0.005	-0.003	29.687	0.004	0.004	0.000	0.000	0.000	0.000
552	A	2299	HOH	0	-0.032	-0.026	24.935	0.005	0.005	0.000	0.000	0.000	0.000
553	A	2300	HOH	0	-0.030	-0.025	26.408	0.003	0.003	0.000	0.000	0.000	0.000
554	A	2301	HOH	0	0.030	0.025	15.440	0.035	0.035	0.000	0.000	0.000	0.000
555	A	2302	HOH	0	-0.018	-0.006	18.554	-0.003	-0.003	0.000	0.000	0.000	0.000
556	A	2303	HOH	0	-0.032	-0.019	16.597	-0.006	-0.006	0.000	0.000	0.000	0.000
557	A	2304	HOH	0	-0.018	-0.011	17.250	0.019	0.019	0.000	0.000	0.000	0.000
558	A	2306	HOH	0	-0.073	-0.068	16.422	-0.021	-0.021	0.000	0.000	0.000	0.000
559	A	2307	HOH	0	-0.018	-0.023	25.379	0.002	0.002	0.000	0.000	0.000	0.000
560	A	2308	HOH	0	0.018	0.015	22.441	0.009	0.009	0.000	0.000	0.000	0.000
561	A	2309	HOH	0	-0.008	-0.011	18.802	0.004	0.004	0.000	0.000	0.000	0.000
562	A	2310	HOH	0	0.004	-0.016	29.372	0.008	0.008	0.000	0.000	0.000	0.000
563	A	2311	HOH	0	0.013	0.014	25.991	0.008	0.008	0.000	0.000	0.000	0.000
564	A	2312	HOH	0	0.016	0.010	29.436	0.004	0.004	0.000	0.000	0.000	0.000
565	A	2315	HOH	0	0.027	0.020	33.652	0.002	0.002	0.000	0.000	0.000	0.000
566	A	2316	HOH	0	-0.022	-0.005	40.013	0.002	0.002	0.000	0.000	0.000	0.000
567	A	2317	HOH	0	0.009	0.000	35.640	0.002	0.002	0.000	0.000	0.000	0.000
568	A	2318	HOH	0	-0.012	-0.017	40.902	0.003	0.003	0.000	0.000	0.000	0.000
569	A	2319	HOH	0	-0.011	-0.030	35.431	0.000	0.000	0.000	0.000	0.000	0.000
570	A	2320	HOH	0	0.026	0.021	29.033	-0.001	-0.001	0.000	0.000	0.000	0.000
571	A	2321	HOH	0	-0.068	-0.045	29.988	-0.002	-0.002	0.000	0.000	0.000	0.000
572	A	2322	HOH	0	-0.065	-0.073	30.896	0.006	0.006	0.000	0.000	0.000	0.000
573	A	2323	HOH	0	-0.017	-0.002	27.623	-0.003	-0.003	0.000	0.000	0.000	0.000
574	A	2324	HOH	0	0.029	0.017	25.682	0.011	0.011	0.000	0.000	0.000	0.000
575	A	2325	HOH	0	-0.041	-0.024	18.126	0.006	0.006	0.000	0.000	0.000	0.000
576	A	2326	HOH	0	-0.006	-0.033	17.955	-0.014	-0.014	0.000	0.000	0.000	0.000
577	A	2327	HOH	0	0.056	0.049	19.289	0.018	0.018	0.000	0.000	0.000	0.000
578	A	2328	HOH	0	-0.026	-0.036	18.521	0.027	0.027	0.000	0.000	0.000	0.000
579	A	2329	HOH	0	-0.021	-0.047	25.401	0.006	0.006	0.000	0.000	0.000	0.000
580	A	2330	HOH	0	0.010	-0.017	25.443	0.006	0.006	0.000	0.000	0.000	0.000
581	A	2331	HOH	0	-0.063	-0.055	31.423	-0.003	-0.003	0.000	0.000	0.000	0.000
582	A	2335	HOH	0	0.035	0.022	25.564	0.006	0.006	0.000	0.000	0.000	0.000
583	A	2336	HOH	0	-0.058	-0.054	23.051	0.004	0.004	0.000	0.000	0.000	0.000
584	A	2339	HOH	0	-0.015	-0.005	8.871	0.111	0.111	0.000	0.000	0.000	0.000
585	A	2340	HOH	0	0.004	-0.003	15.989	0.036	0.036	0.000	0.000	0.000	0.000
586	A	2341	HOH	0	-0.009	-0.011	14.257	-0.047	-0.047	0.000	0.000	0.000	0.000
587	A	2342	HOH	0	0.028	0.004	21.579	-0.013	-0.013	0.000	0.000	0.000	0.000
588	A	2343	HOH	0	-0.038	-0.046	15.521	-0.019	-0.019	0.000	0.000	0.000	0.000
589	A	2344	HOH	0	0.071	0.061	15.780	0.040	0.040	0.000	0.000	0.000	0.000
590	A	2345	HOH	0	0.000	-0.008	16.470	-0.004	-0.004	0.000	0.000	0.000	0.000
591	A	2346	HOH	0	-0.037	-0.008	14.824	0.009	0.009	0.000	0.000	0.000	0.000
592	A	2347	HOH	0	-0.023	-0.022	16.240	-0.001	-0.001	0.000	0.000	0.000	0.000
593	A	2349	HOH	0	0.004	0.014	11.006	-0.008	-0.008	0.000	0.000	0.000	0.000
594	A	2350	HOH	0	0.031	0.020	16.296	0.015	0.015	0.000	0.000	0.000	0.000
595	A	2351	HOH	0	0.018	0.010	17.757	-0.006	-0.006	0.000	0.000	0.000	0.000
596	A	2352	HOH	0	-0.013	-0.032	20.103	-0.005	-0.005	0.000	0.000	0.000	0.000
597	A	2353	HOH	0	-0.022	-0.023	12.491	-0.057	-0.057	0.000	0.000	0.000	0.000
598	A	2354	HOH	0	-0.038	-0.025	20.810	0.002	0.002	0.000	0.000	0.000	0.000
599	A	2356	HOH	0	0.034	0.023	15.357	0.033	0.033	0.000	0.000	0.000	0.000
600	A	2357	HOH	0	-0.021	-0.033	6.299	-0.009	-0.009	0.000	0.000	0.000	0.000
601	A	2359	HOH	0	-0.046	-0.065	2.414	-1.178	0.313	0.876	-1.296	-1.071	-0.011
602	A	2360	HOH	0	-0.029	-0.029	10.907	0.000	0.000	0.000	0.000	0.000	0.000
603	A	2361	HOH	0	0.039	0.026	12.337	-0.030	-0.030	0.000	0.000	0.000	0.000
604	A	2362	HOH	0	0.045	0.019	7.250	-0.230	-0.230	0.000	0.000	0.000	0.000
605	B	2168	HOH	0	-0.001	-0.008	38.000	0.002	0.002	0.000	0.000	0.000	0.000
606	B	2221	HOH	0	-0.045	-0.036	39.299	0.002	0.002	0.000	0.000	0.000	0.000
607	B	2222	HOH	0	-0.028	-0.016	40.906	-0.001	-0.001	0.000	0.000	0.000	0.000
608	B	2237	HOH	0	0.037	0.021	43.522	0.000	0.000	0.000	0.000	0.000	0.000

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