FMO DATABASE

FMODB ID: XYNR2

Calculation Name: 2PKF-A-Xray32

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2PKF

Chain ID: A

ChEMBL ID:

UniProt ID: P9WID5

Base Structure: X-ray

Registration Date: 2018-09-07

Reference:

DOI:

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	672
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-6297231.184484
FMO2-HF: Nuclear repulsion	6146326.068402
FMO2-HF: Total energy	-150905.116082
FMO2-MP2: Total energy	-151335.263496

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:-8:ACE)

Summations of interaction energy for fragment #1(A:-8:ACE)

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.
3.588	1.262	3.812	0.698	-2.185	-0.016

Interaction energy analysis for fragmet #1(A:-8:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : -0.010

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	-6	ASP	-1	-0.860	-0.892	3.892	0.240	1.154	-0.009	-0.361	-0.544	0.000
4	A	-5	LEU	0	0.016	0.018	6.646	0.184	0.184	0.000	0.000	0.000	0.000
5	A	-4	TYR	0	-0.075	-0.038	9.305	0.156	0.156	0.000	0.000	0.000	0.000
6	A	-3	PHE	0	-0.053	-0.012	9.051	0.127	0.127	0.000	0.000	0.000	0.000
7	A	-2	GLN	0	0.033	0.048	10.242	0.108	0.108	0.000	0.000	0.000	0.000
8	A	-1	SER	0	0.001	0.003	12.703	0.095	0.095	0.000	0.000	0.000	0.000
9	A	0	HIS	0	-0.002	0.013	15.194	-0.032	-0.032	0.000	0.000	0.000	0.000
10	A	1	MET	0	0.020	0.019	18.767	0.002	0.002	0.000	0.000	0.000	0.000
11	A	2	THR	0	0.050	0.039	16.313	0.025	0.025	0.000	0.000	0.000	0.000
12	A	3	ILE	0	-0.001	0.013	19.028	-0.018	-0.018	0.000	0.000	0.000	0.000
13	A	4	ALA	0	0.006	-0.006	17.090	0.006	0.006	0.000	0.000	0.000	0.000
14	A	5	VAL	0	-0.005	-0.006	19.067	0.004	0.004	0.000	0.000	0.000	0.000
15	A	6	THR	0	-0.005	-0.007	19.531	0.006	0.006	0.000	0.000	0.000	0.000
16	A	7	GLY	0	0.024	-0.016	22.144	0.006	0.006	0.000	0.000	0.000	0.000
17	A	8	SER	0	-0.012	-0.012	24.543	0.003	0.003	0.000	0.000	0.000	0.000
18	A	9	ILE	0	-0.032	0.011	22.327	0.000	0.000	0.000	0.000	0.000	0.000
19	A	10	ALA	0	0.003	-0.008	26.846	0.004	0.004	0.000	0.000	0.000	0.000
20	A	11	THR	0	0.021	0.019	30.198	0.000	0.000	0.000	0.000	0.000	0.000
21	A	12	ASP	-1	-0.724	-0.834	33.020	-0.027	-0.027	0.000	0.000	0.000	0.000
22	A	13	HIS	0	-0.032	-0.007	35.915	0.001	0.001	0.000	0.000	0.000	0.000
23	A	14	LEU	0	0.054	0.021	39.377	0.000	0.000	0.000	0.000	0.000	0.000
24	A	15	MET	0	-0.008	-0.003	42.751	0.002	0.002	0.000	0.000	0.000	0.000
25	A	16	ARG	1	0.931	0.979	46.005	0.005	0.005	0.000	0.000	0.000	0.000
26	A	17	PHE	0	-0.029	-0.027	49.597	0.001	0.001	0.000	0.000	0.000	0.000
27	A	18	PRO	0	0.007	0.019	52.564	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	19	GLY	0	0.028	0.036	55.740	0.000	0.000	0.000	0.000	0.000	0.000
29	A	20	ARG	1	0.962	0.996	56.838	0.007	0.007	0.000	0.000	0.000	0.000
30	A	21	PHE	0	0.043	0.003	50.373	0.001	0.001	0.000	0.000	0.000	0.000
31	A	22	SER	0	0.004	-0.024	56.257	0.001	0.001	0.000	0.000	0.000	0.000
32	A	23	GLU	-1	-0.859	-0.867	59.437	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	24	GLN	0	0.062	0.044	56.135	0.001	0.001	0.000	0.000	0.000	0.000
34	A	25	LEU	0	0.028	0.012	54.852	0.000	0.000	0.000	0.000	0.000	0.000
35	A	26	LEU	0	-0.021	0.004	58.822	0.000	0.000	0.000	0.000	0.000	0.000
36	A	27	PRO	0	0.002	0.009	61.851	0.000	0.000	0.000	0.000	0.000	0.000
37	A	28	GLU	-1	-0.652	-0.752	57.276	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	29	HIS	1	0.850	0.935	58.574	0.003	0.003	0.000	0.000	0.000	0.000
39	A	30	LEU	0	0.060	-0.010	56.773	0.000	0.000	0.000	0.000	0.000	0.000
40	A	31	HIS	0	0.002	0.006	55.862	0.000	0.000	0.000	0.000	0.000	0.000
41	A	32	LYS	1	0.857	0.927	54.073	0.002	0.002	0.000	0.000	0.000	0.000
42	A	33	VAL	0	-0.012	0.017	52.662	0.001	0.001	0.000	0.000	0.000	0.000
43	A	34	SER	0	-0.044	-0.040	53.930	0.001	0.001	0.000	0.000	0.000	0.000
44	A	35	LEU	0	0.028	0.048	52.519	0.000	0.000	0.000	0.000	0.000	0.000
45	A	36	SER	0	0.009	0.003	52.147	0.000	0.000	0.000	0.000	0.000	0.000
46	A	37	PHE	0	-0.005	0.002	50.970	0.000	0.000	0.000	0.000	0.000	0.000
47	A	38	LEU	0	0.009	0.018	51.301	0.000	0.000	0.000	0.000	0.000	0.000
48	A	39	VAL	0	0.018	-0.002	47.669	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	40	ASP	-1	-0.779	-0.874	51.115	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	41	ASP	-1	-0.777	-0.859	47.164	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	42	LEU	0	-0.037	-0.026	41.006	0.000	0.000	0.000	0.000	0.000	0.000
52	A	43	VAL	0	0.018	0.033	40.671	0.001	0.001	0.000	0.000	0.000	0.000
53	A	44	MET	0	-0.064	-0.035	36.575	0.000	0.000	0.000	0.000	0.000	0.000
54	A	45	HIS	0	-0.024	-0.015	36.106	0.000	0.000	0.000	0.000	0.000	0.000
55	A	46	ARG	1	0.852	0.908	29.722	0.007	0.007	0.000	0.000	0.000	0.000
56	A	47	GLY	0	0.069	0.041	31.088	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	48	GLY	0	-0.011	0.018	29.114	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	49	VAL	0	0.001	-0.003	28.132	0.000	0.000	0.000	0.000	0.000	0.000
59	A	50	ALA	0	-0.005	0.008	23.944	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	51	GLY	0	0.013	0.013	25.577	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	52	ASN	0	0.001	-0.001	26.716	0.004	0.004	0.000	0.000	0.000	0.000
62	A	53	MET	0	-0.032	-0.006	26.941	0.000	0.000	0.000	0.000	0.000	0.000
63	A	54	ALA	0	0.020	0.009	23.212	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	55	PHE	0	-0.009	-0.006	25.066	0.001	0.001	0.000	0.000	0.000	0.000
65	A	56	ALA	0	0.007	-0.006	27.568	0.002	0.002	0.000	0.000	0.000	0.000
66	A	57	ILE	0	0.008	0.012	24.412	0.001	0.001	0.000	0.000	0.000	0.000
67	A	58	GLY	0	0.003	0.016	25.117	0.000	0.000	0.000	0.000	0.000	0.000
68	A	59	VAL	0	-0.004	0.000	25.909	0.004	0.004	0.000	0.000	0.000	0.000
69	A	60	LEU	0	-0.026	-0.003	29.340	0.004	0.004	0.000	0.000	0.000	0.000
70	A	61	GLY	0	0.012	0.022	27.094	0.000	0.000	0.000	0.000	0.000	0.000
71	A	62	GLY	0	0.010	0.016	25.178	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	63	GLU	-1	-0.893	-0.916	19.549	-0.103	-0.103	0.000	0.000	0.000	0.000
73	A	64	VAL	0	-0.018	-0.015	20.352	-0.013	-0.013	0.000	0.000	0.000	0.000
74	A	65	ALA	0	-0.009	0.001	16.129	0.008	0.008	0.000	0.000	0.000	0.000
75	A	66	LEU	0	-0.019	0.004	18.095	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	67	VAL	0	-0.015	-0.001	16.125	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	68	GLY	0	0.074	0.025	18.496	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	69	ALA	0	-0.012	0.010	19.869	0.003	0.003	0.000	0.000	0.000	0.000
79	A	70	ALA	0	0.003	0.010	21.899	0.001	0.001	0.000	0.000	0.000	0.000
80	A	71	GLY	0	0.057	0.025	23.168	0.003	0.003	0.000	0.000	0.000	0.000
81	A	72	ALA	0	0.045	0.008	24.008	0.000	0.000	0.000	0.000	0.000	0.000
82	A	73	ASP	-1	-0.799	-0.864	25.038	0.003	0.003	0.000	0.000	0.000	0.000
83	A	74	PHE	0	0.050	0.031	21.251	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	75	ALA	0	-0.036	-0.004	24.105	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	76	ASP	-1	-0.862	-0.945	25.169	0.015	0.015	0.000	0.000	0.000	0.000
86	A	77	TYR	0	-0.081	-0.055	26.470	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	78	ARG	1	0.905	0.936	18.304	-0.023	-0.023	0.000	0.000	0.000	0.000
88	A	79	ASP	-1	-0.859	-0.907	23.535	0.023	0.023	0.000	0.000	0.000	0.000
89	A	80	TRP	0	-0.053	-0.026	25.252	0.001	0.001	0.000	0.000	0.000	0.000
90	A	81	LEU	0	0.050	0.010	23.550	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	82	LYS	1	0.982	1.000	19.321	-0.031	-0.031	0.000	0.000	0.000	0.000
92	A	83	ALA	0	-0.033	0.008	22.943	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	84	ARG	1	0.832	0.916	25.859	0.024	0.024	0.000	0.000	0.000	0.000
94	A	85	GLY	0	0.055	0.037	22.849	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	86	VAL	0	-0.004	0.013	20.806	-0.012	-0.012	0.000	0.000	0.000	0.000
96	A	87	ASN	0	0.000	0.010	13.745	0.012	0.012	0.000	0.000	0.000	0.000
97	A	88	CYS	0	-0.026	-0.036	17.613	-0.015	-0.015	0.000	0.000	0.000	0.000
98	A	89	ASP	-1	-0.790	-0.863	12.102	-0.019	-0.019	0.000	0.000	0.000	0.000
99	A	90	HIS	0	0.029	0.018	9.446	0.018	0.018	0.000	0.000	0.000	0.000
100	A	91	VAL	0	-0.012	0.019	14.288	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	92	LEU	0	0.011	0.040	16.835	0.019	0.019	0.000	0.000	0.000	0.000
102	A	93	ILE	0	-0.006	-0.011	17.935	0.001	0.001	0.000	0.000	0.000	0.000
103	A	94	SER	0	-0.014	-0.023	20.144	0.014	0.014	0.000	0.000	0.000	0.000
104	A	95	GLU	-1	-0.934	-0.978	20.132	0.064	0.064	0.000	0.000	0.000	0.000
105	A	96	THR	0	-0.051	-0.028	23.661	0.000	0.000	0.000	0.000	0.000	0.000
106	A	97	ALA	0	-0.040	0.004	26.526	0.000	0.000	0.000	0.000	0.000	0.000
107	A	98	HIS	0	0.026	0.031	26.980	0.003	0.003	0.000	0.000	0.000	0.000
108	A	99	THR	0	0.029	-0.008	27.144	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	100	ALA	0	-0.006	0.014	28.345	0.003	0.003	0.000	0.000	0.000	0.000
110	A	101	ARG	1	0.900	0.955	30.602	0.006	0.006	0.000	0.000	0.000	0.000
111	A	102	PHE	0	-0.010	0.018	34.063	0.000	0.000	0.000	0.000	0.000	0.000
112	A	103	THR	0	0.012	0.008	37.190	0.002	0.002	0.000	0.000	0.000	0.000
113	A	104	CYS	0	-0.014	0.005	40.333	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	105	THR	0	0.006	0.005	43.603	0.001	0.001	0.000	0.000	0.000	0.000
115	A	106	THR	0	0.036	0.003	47.051	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	107	ASP	-1	-0.749	-0.851	49.634	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	108	VAL	0	0.018	0.021	53.386	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	109	ASP	-1	-0.845	-0.915	56.196	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	110	MET	0	-0.051	-0.014	52.170	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	111	ALA	0	0.002	0.020	51.958	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	112	GLN	0	0.014	-0.005	46.454	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	113	ILE	0	-0.031	-0.005	47.046	0.000	0.000	0.000	0.000	0.000	0.000
123	A	114	ALA	0	0.028	0.012	42.542	0.001	0.001	0.000	0.000	0.000	0.000
124	A	115	SER	0	-0.041	-0.015	40.593	0.000	0.000	0.000	0.000	0.000	0.000
125	A	116	PHE	0	0.044	0.014	36.618	0.000	0.000	0.000	0.000	0.000	0.000
126	A	117	TYR	0	-0.041	-0.023	31.397	0.000	0.000	0.000	0.000	0.000	0.000
127	A	118	PRO	0	0.054	0.021	31.038	0.000	0.000	0.000	0.000	0.000	0.000
128	A	119	GLY	0	0.036	0.012	29.676	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	120	ALA	0	0.056	0.029	24.444	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	121	MET	0	0.000	0.028	24.839	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	122	SER	0	-0.004	0.011	25.503	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	123	GLU	-1	-0.751	-0.812	21.899	-0.015	-0.015	0.000	0.000	0.000	0.000
133	A	124	ALA	0	0.047	0.034	20.992	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	125	ARG	1	0.825	0.910	20.488	0.040	0.040	0.000	0.000	0.000	0.000
135	A	126	ASN	0	-0.001	0.015	18.657	-0.017	-0.017	0.000	0.000	0.000	0.000
136	A	127	ILE	0	0.014	0.037	15.407	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	128	LYS	1	0.890	0.967	12.646	0.203	0.203	0.000	0.000	0.000	0.000
138	A	129	LEU	0	0.074	0.014	12.865	-0.037	-0.037	0.000	0.000	0.000	0.000
139	A	130	ALA	0	-0.014	-0.012	10.767	-0.051	-0.051	0.000	0.000	0.000	0.000
140	A	131	ASP	-1	-0.846	-0.907	8.272	-0.682	-0.682	0.000	0.000	0.000	0.000
141	A	132	VAL	0	0.006	0.015	8.354	-0.099	-0.099	0.000	0.000	0.000	0.000
142	A	133	VAL	0	0.009	0.009	9.951	-0.039	-0.039	0.000	0.000	0.000	0.000
143	A	134	SER	0	-0.002	0.019	4.321	-0.855	-0.864	-0.001	-0.028	0.038	0.000
144	A	135	ALA	0	-0.022	-0.014	5.695	-0.445	-0.445	0.000	0.000	0.000	0.000
145	A	136	ILE	0	0.022	0.016	7.070	0.134	0.134	0.000	0.000	0.000	0.000
146	A	137	GLY	0	0.040	0.034	9.633	0.101	0.101	0.000	0.000	0.000	0.000
147	A	138	LYS	1	0.843	0.903	11.372	0.428	0.428	0.000	0.000	0.000	0.000
148	A	139	PRO	0	0.000	0.011	14.169	0.035	0.035	0.000	0.000	0.000	0.000
149	A	140	GLU	-1	-0.745	-0.816	16.817	-0.153	-0.153	0.000	0.000	0.000	0.000
150	A	141	LEU	0	-0.067	-0.029	20.334	0.012	0.012	0.000	0.000	0.000	0.000
151	A	142	VAL	0	0.016	0.013	18.399	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	143	ILE	0	0.015	0.009	21.113	0.011	0.011	0.000	0.000	0.000	0.000
153	A	144	ILE	0	-0.031	0.003	22.360	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	145	GLY	0	0.071	0.035	25.194	0.010	0.010	0.000	0.000	0.000	0.000
155	A	146	ALA	0	0.005	-0.003	27.323	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	147	ASN	0	-0.002	-0.015	23.359	0.011	0.011	0.000	0.000	0.000	0.000
157	A	148	ASP	-1	-0.712	-0.850	26.047	-0.059	-0.059	0.000	0.000	0.000	0.000
158	A	149	PRO	0	0.022	-0.002	27.308	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	150	GLU	-1	-0.776	-0.853	25.324	-0.089	-0.089	0.000	0.000	0.000	0.000
160	A	151	ALA	0	-0.010	-0.001	22.977	-0.010	-0.010	0.000	0.000	0.000	0.000
161	A	152	MET	0	-0.042	0.017	23.521	-0.010	-0.010	0.000	0.000	0.000	0.000
162	A	153	PHE	0	0.013	0.011	25.351	-0.010	-0.010	0.000	0.000	0.000	0.000
163	A	154	LEU	0	-0.014	-0.006	21.291	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	155	HIS	0	0.045	0.025	19.253	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	156	THR	0	0.028	0.019	21.049	-0.017	-0.017	0.000	0.000	0.000	0.000
166	A	157	GLU	-1	-0.793	-0.839	22.849	-0.147	-0.147	0.000	0.000	0.000	0.000
167	A	158	GLU	-1	-0.746	-0.854	14.936	-0.349	-0.349	0.000	0.000	0.000	0.000
168	A	159	CYS	0	-0.029	-0.004	18.484	-0.036	-0.036	0.000	0.000	0.000	0.000
169	A	160	ARG	1	0.825	0.921	20.111	0.120	0.120	0.000	0.000	0.000	0.000
170	A	161	LYS	1	0.837	0.920	15.779	0.315	0.315	0.000	0.000	0.000	0.000
171	A	162	LEU	0	-0.076	-0.034	13.790	-0.019	-0.019	0.000	0.000	0.000	0.000
172	A	163	GLY	0	0.018	0.012	16.893	-0.033	-0.033	0.000	0.000	0.000	0.000
173	A	164	LEU	0	-0.022	-0.007	15.420	-0.018	-0.018	0.000	0.000	0.000	0.000
174	A	165	ALA	0	0.054	0.035	19.541	0.021	0.021	0.000	0.000	0.000	0.000
175	A	166	PHE	0	0.027	0.001	21.963	-0.008	-0.008	0.000	0.000	0.000	0.000
176	A	167	ALA	0	0.011	0.009	24.136	0.011	0.011	0.000	0.000	0.000	0.000
177	A	168	ALA	0	-0.001	0.007	26.830	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	169	ASP	-1	-0.737	-0.847	28.640	-0.071	-0.071	0.000	0.000	0.000	0.000
179	A	170	PRO	0	0.028	0.011	30.382	0.003	0.003	0.000	0.000	0.000	0.000
180	A	171	SER	0	0.073	0.014	31.966	0.007	0.007	0.000	0.000	0.000	0.000
181	A	172	GLN	0	-0.057	-0.018	34.861	0.005	0.005	0.000	0.000	0.000	0.000
182	A	173	GLN	0	0.037	0.034	31.313	0.006	0.006	0.000	0.000	0.000	0.000
183	A	174	LEU	0	0.024	0.027	34.979	0.001	0.001	0.000	0.000	0.000	0.000
184	A	175	ALA	0	-0.046	-0.023	37.248	0.002	0.002	0.000	0.000	0.000	0.000
185	A	176	ARG	1	0.777	0.862	36.740	0.037	0.037	0.000	0.000	0.000	0.000
186	A	177	LEU	0	0.007	0.029	32.328	0.001	0.001	0.000	0.000	0.000	0.000
187	A	178	SER	0	-0.010	-0.005	36.493	0.002	0.002	0.000	0.000	0.000	0.000
188	A	179	GLY	0	0.074	0.016	37.228	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	180	GLU	-1	-0.926	-0.970	36.515	-0.057	-0.057	0.000	0.000	0.000	0.000
190	A	181	GLU	-1	-0.818	-0.905	33.243	-0.062	-0.062	0.000	0.000	0.000	0.000
191	A	182	ILE	0	0.030	0.016	32.663	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	183	ARG	1	0.833	0.906	33.548	0.054	0.054	0.000	0.000	0.000	0.000
193	A	184	ARG	1	0.814	0.950	29.841	0.078	0.078	0.000	0.000	0.000	0.000
194	A	185	LEU	0	-0.026	-0.008	28.334	-0.009	-0.009	0.000	0.000	0.000	0.000
195	A	186	VAL	0	0.017	0.015	29.465	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	187	ASN	0	-0.005	-0.005	30.311	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	188	GLY	0	0.053	0.023	28.171	-0.010	-0.010	0.000	0.000	0.000	0.000
198	A	189	ALA	0	-0.022	0.014	27.763	-0.009	-0.009	0.000	0.000	0.000	0.000
199	A	190	ALA	0	0.056	0.022	26.870	0.007	0.007	0.000	0.000	0.000	0.000
200	A	191	TYR	0	-0.005	-0.006	27.511	0.012	0.012	0.000	0.000	0.000	0.000
201	A	192	LEU	0	0.010	0.017	30.209	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	193	PHE	0	0.025	0.014	29.579	0.005	0.005	0.000	0.000	0.000	0.000
203	A	194	THR	0	-0.045	-0.020	34.037	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	195	ASN	0	0.041	0.034	36.961	0.000	0.000	0.000	0.000	0.000	0.000
205	A	196	ASP	-1	-0.672	-0.815	40.266	-0.040	-0.040	0.000	0.000	0.000	0.000
206	A	197	TYR	0	-0.011	0.020	43.138	0.000	0.000	0.000	0.000	0.000	0.000
207	A	198	GLU	-1	-0.726	-0.874	38.041	-0.052	-0.052	0.000	0.000	0.000	0.000
208	A	199	TRP	0	0.005	0.003	38.507	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	200	ASP	-1	-0.875	-0.928	41.160	-0.041	-0.041	0.000	0.000	0.000	0.000
210	A	201	LEU	0	-0.033	-0.011	40.932	0.000	0.000	0.000	0.000	0.000	0.000
211	A	202	LEU	0	0.010	0.012	35.935	0.000	0.000	0.000	0.000	0.000	0.000
212	A	203	LEU	0	-0.010	0.015	40.051	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	204	SER	0	-0.022	0.005	42.616	0.001	0.001	0.000	0.000	0.000	0.000
214	A	205	LYS	1	0.899	0.965	39.759	0.046	0.046	0.000	0.000	0.000	0.000
215	A	206	THR	0	-0.014	-0.015	37.856	0.000	0.000	0.000	0.000	0.000	0.000
216	A	207	GLY	0	0.045	0.043	40.617	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	208	TRP	0	0.007	0.028	35.020	0.000	0.000	0.000	0.000	0.000	0.000
218	A	209	SER	0	0.022	0.034	42.573	0.002	0.002	0.000	0.000	0.000	0.000
219	A	210	GLU	-1	-0.704	-0.841	42.412	-0.054	-0.054	0.000	0.000	0.000	0.000
220	A	211	ALA	0	0.026	0.017	41.571	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	212	ASP	-1	-0.724	-0.835	40.633	-0.058	-0.058	0.000	0.000	0.000	0.000
222	A	213	VAL	0	0.006	0.019	36.554	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	214	MET	0	0.003	0.003	36.835	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	215	ALA	0	0.007	0.013	37.362	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	216	GLN	0	-0.032	0.000	33.660	-0.010	-0.010	0.000	0.000	0.000	0.000
226	A	217	ILE	0	-0.006	0.014	32.253	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	218	ASP	-1	-0.742	-0.838	29.777	-0.114	-0.114	0.000	0.000	0.000	0.000
228	A	219	LEU	0	-0.009	0.000	33.048	0.005	0.005	0.000	0.000	0.000	0.000
229	A	220	ARG	1	0.817	0.900	34.066	0.052	0.052	0.000	0.000	0.000	0.000
230	A	221	VAL	0	-0.008	0.001	34.240	0.003	0.003	0.000	0.000	0.000	0.000
231	A	222	THR	0	-0.020	-0.025	36.910	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	223	THR	0	0.019	0.013	38.063	0.003	0.003	0.000	0.000	0.000	0.000
233	A	224	LEU	0	-0.032	-0.021	40.829	0.001	0.001	0.000	0.000	0.000	0.000
234	A	225	GLY	0	0.065	0.043	43.554	0.003	0.003	0.000	0.000	0.000	0.000
235	A	226	PRO	0	0.020	0.023	45.142	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	227	LYS	1	0.937	0.957	47.585	0.031	0.031	0.000	0.000	0.000	0.000
237	A	228	GLY	0	0.049	0.041	44.313	0.000	0.000	0.000	0.000	0.000	0.000
238	A	229	VAL	0	-0.012	-0.004	38.698	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	230	ASP	-1	-0.713	-0.831	41.853	-0.043	-0.043	0.000	0.000	0.000	0.000
240	A	231	LEU	0	-0.035	-0.024	37.018	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	232	VAL	0	0.004	0.000	39.032	0.002	0.002	0.000	0.000	0.000	0.000
242	A	233	GLU	-1	-0.819	-0.912	37.452	-0.073	-0.073	0.000	0.000	0.000	0.000
243	A	234	PRO	0	0.012	0.008	36.004	0.004	0.004	0.000	0.000	0.000	0.000
244	A	235	ASP	-1	-0.822	-0.881	39.246	-0.060	-0.060	0.000	0.000	0.000	0.000
245	A	236	GLY	0	0.000	0.009	41.920	0.003	0.003	0.000	0.000	0.000	0.000
246	A	237	THR	0	-0.018	0.013	42.068	0.005	0.005	0.000	0.000	0.000	0.000
247	A	238	THR	0	-0.009	-0.022	42.304	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	239	ILE	0	-0.041	-0.020	39.857	0.002	0.002	0.000	0.000	0.000	0.000
249	A	240	HIS	0	-0.039	-0.015	42.608	0.000	0.000	0.000	0.000	0.000	0.000
250	A	241	VAL	0	-0.038	-0.012	41.543	0.001	0.001	0.000	0.000	0.000	0.000
251	A	242	GLY	0	0.053	0.021	44.182	0.000	0.000	0.000	0.000	0.000	0.000
252	A	243	VAL	0	0.012	0.011	44.128	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	244	VAL	0	0.015	0.013	42.623	0.001	0.001	0.000	0.000	0.000	0.000
254	A	245	PRO	0	-0.032	-0.009	45.328	0.000	0.000	0.000	0.000	0.000	0.000
255	A	246	GLU	-1	-0.807	-0.878	46.724	-0.025	-0.025	0.000	0.000	0.000	0.000
256	A	247	THR	0	-0.084	-0.034	47.967	0.002	0.002	0.000	0.000	0.000	0.000
257	A	248	SER	0	-0.044	-0.043	47.807	0.001	0.001	0.000	0.000	0.000	0.000
258	A	249	GLN	0	0.011	0.008	47.388	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	250	THR	0	0.010	0.048	45.153	0.001	0.001	0.000	0.000	0.000	0.000
260	A	251	ASP	-1	-0.706	-0.817	41.340	-0.023	-0.023	0.000	0.000	0.000	0.000
261	A	252	PRO	0	0.036	0.024	42.229	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	253	THR	0	-0.045	-0.023	37.539	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	254	GLY	0	0.038	0.006	35.453	0.000	0.000	0.000	0.000	0.000	0.000
264	A	255	VAL	0	0.027	0.022	35.566	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	256	GLY	0	0.016	0.001	36.323	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	257	ASP	-1	-0.778	-0.895	31.418	-0.059	-0.059	0.000	0.000	0.000	0.000
267	A	258	ALA	0	0.036	0.023	31.868	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	259	PHE	0	-0.013	0.000	33.634	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	260	ARG	1	0.746	0.834	30.492	0.062	0.062	0.000	0.000	0.000	0.000
270	A	261	ALA	0	0.012	0.016	29.018	-0.006	-0.006	0.000	0.000	0.000	0.000
271	A	262	GLY	0	0.042	0.030	29.852	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	263	PHE	0	-0.013	-0.011	31.609	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	264	LEU	0	-0.003	-0.010	26.924	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	265	THR	0	0.021	0.003	27.579	-0.008	-0.008	0.000	0.000	0.000	0.000
275	A	266	GLY	0	0.029	0.009	28.639	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	267	ARG	1	0.797	0.899	28.978	0.091	0.091	0.000	0.000	0.000	0.000
277	A	268	SER	0	-0.006	-0.012	24.163	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	269	ALA	0	0.005	0.034	26.472	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	270	GLY	0	0.039	0.029	28.937	0.006	0.006	0.000	0.000	0.000	0.000
280	A	271	LEU	0	-0.016	0.008	30.731	0.005	0.005	0.000	0.000	0.000	0.000
281	A	272	GLY	0	0.030	0.013	33.198	-0.005	-0.005	0.000	0.000	0.000	0.000
282	A	273	LEU	0	0.023	-0.003	34.398	0.001	0.001	0.000	0.000	0.000	0.000
283	A	274	GLU	-1	-0.749	-0.820	36.693	-0.044	-0.044	0.000	0.000	0.000	0.000
284	A	275	ARG	1	0.736	0.833	37.344	0.047	0.047	0.000	0.000	0.000	0.000
285	A	276	SER	0	0.023	0.014	33.616	0.000	0.000	0.000	0.000	0.000	0.000
286	A	277	ALA	0	-0.007	-0.001	35.401	0.000	0.000	0.000	0.000	0.000	0.000
287	A	278	GLN	0	0.013	0.020	37.826	0.001	0.001	0.000	0.000	0.000	0.000
288	A	279	LEU	0	0.045	0.027	32.957	0.003	0.003	0.000	0.000	0.000	0.000
289	A	280	GLY	0	0.024	0.006	35.276	0.002	0.002	0.000	0.000	0.000	0.000
290	A	281	SER	0	-0.011	-0.014	36.102	0.002	0.002	0.000	0.000	0.000	0.000
291	A	282	LEU	0	-0.003	0.018	38.475	0.003	0.003	0.000	0.000	0.000	0.000
292	A	283	VAL	0	0.019	0.006	33.640	0.002	0.002	0.000	0.000	0.000	0.000
293	A	284	ALA	0	-0.014	-0.011	36.981	0.002	0.002	0.000	0.000	0.000	0.000
294	A	285	VAL	0	-0.011	-0.004	38.655	0.002	0.002	0.000	0.000	0.000	0.000
295	A	286	LEU	0	-0.013	0.000	37.837	0.002	0.002	0.000	0.000	0.000	0.000
296	A	287	VAL	0	-0.032	-0.010	35.730	0.002	0.002	0.000	0.000	0.000	0.000
297	A	288	LEU	0	0.021	0.024	39.076	0.002	0.002	0.000	0.000	0.000	0.000
298	A	289	GLU	-1	-0.745	-0.845	42.427	-0.022	-0.022	0.000	0.000	0.000	0.000
299	A	290	SER	0	-0.047	-0.003	39.367	0.003	0.003	0.000	0.000	0.000	0.000
300	A	291	THR	0	0.003	0.007	41.616	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	292	GLY	0	0.022	0.036	38.406	0.001	0.001	0.000	0.000	0.000	0.000
302	A	293	THR	0	-0.036	-0.023	33.375	0.000	0.000	0.000	0.000	0.000	0.000
303	A	294	GLN	0	-0.018	-0.030	29.260	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	295	GLU	-1	-0.762	-0.827	33.820	-0.013	-0.013	0.000	0.000	0.000	0.000
305	A	296	TRP	0	0.031	0.033	32.477	0.003	0.003	0.000	0.000	0.000	0.000
306	A	297	GLN	0	-0.041	-0.019	36.133	0.000	0.000	0.000	0.000	0.000	0.000
307	A	298	TRP	0	0.005	-0.002	34.319	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	299	ASP	-1	-0.901	-0.962	36.700	-0.018	-0.018	0.000	0.000	0.000	0.000
309	A	300	TYR	0	-0.050	-0.041	36.487	0.000	0.000	0.000	0.000	0.000	0.000
310	A	301	GLU	-1	-0.862	-0.941	38.902	-0.023	-0.023	0.000	0.000	0.000	0.000
311	A	302	ALA	0	0.006	0.010	42.564	0.000	0.000	0.000	0.000	0.000	0.000
312	A	303	ALA	0	0.035	0.012	39.298	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	304	ALA	0	0.046	0.025	41.250	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	305	SER	0	0.002	0.029	42.738	0.000	0.000	0.000	0.000	0.000	0.000
315	A	306	ARG	1	0.798	0.878	43.856	0.026	0.026	0.000	0.000	0.000	0.000
316	A	307	LEU	0	0.014	0.009	39.270	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	308	ALA	0	-0.015	0.008	43.936	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	309	GLY	0	0.000	0.000	46.969	0.000	0.000	0.000	0.000	0.000	0.000
319	A	310	ALA	0	-0.014	-0.001	45.745	0.001	0.001	0.000	0.000	0.000	0.000
320	A	311	TYR	0	-0.014	-0.020	42.449	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	312	GLY	0	0.027	0.040	46.873	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	313	GLU	-1	-0.726	-0.856	46.563	-0.026	-0.026	0.000	0.000	0.000	0.000
323	A	314	HIS	0	-0.085	-0.020	44.345	0.000	0.000	0.000	0.000	0.000	0.000
324	A	315	ALA	0	0.047	0.016	43.067	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	316	ALA	0	0.009	0.010	41.605	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	317	ALA	0	0.005	0.005	41.156	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	318	GLU	-1	-0.759	-0.855	39.502	-0.046	-0.046	0.000	0.000	0.000	0.000
328	A	319	ILE	0	-0.008	0.005	36.389	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	320	VAL	0	0.034	0.010	36.152	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	321	ALA	0	-0.022	0.014	36.618	0.001	0.001	0.000	0.000	0.000	0.000
331	A	322	VAL	0	-0.062	-0.013	31.807	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	323	LEU	0	-0.040	-0.019	31.586	-0.004	-0.004	0.000	0.000	0.000	0.000
333	A	324	ALA	-1	-0.819	-0.889	32.068	-0.030	-0.030	0.000	0.000	0.000	0.000
334	A	325	HOH	0	-0.028	-0.025	39.701	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	326	HOH	0	-0.003	-0.004	34.321	0.000	0.000	0.000	0.000	0.000	0.000
336	A	327	HOH	0	-0.018	-0.031	20.840	0.008	0.008	0.000	0.000	0.000	0.000
337	A	328	HOH	0	-0.020	-0.018	24.046	0.001	0.001	0.000	0.000	0.000	0.000
338	A	329	HOH	0	-0.002	-0.009	26.958	0.002	0.002	0.000	0.000	0.000	0.000
339	A	330	HOH	0	-0.025	-0.024	28.423	0.004	0.004	0.000	0.000	0.000	0.000
340	A	331	HOH	0	-0.017	-0.018	15.881	-0.008	-0.008	0.000	0.000	0.000	0.000
341	A	332	HOH	0	-0.020	-0.032	32.912	0.002	0.002	0.000	0.000	0.000	0.000
342	A	333	HOH	0	0.036	0.017	37.736	0.001	0.001	0.000	0.000	0.000	0.000
343	A	334	HOH	0	-0.023	-0.027	25.907	0.003	0.003	0.000	0.000	0.000	0.000
344	A	335	HOH	0	0.012	0.008	30.837	0.002	0.002	0.000	0.000	0.000	0.000
345	A	336	HOH	0	0.005	0.003	53.066	0.000	0.000	0.000	0.000	0.000	0.000
346	A	337	HOH	0	0.010	0.000	23.922	0.003	0.003	0.000	0.000	0.000	0.000
347	A	338	HOH	0	-0.035	-0.021	34.941	0.001	0.001	0.000	0.000	0.000	0.000
348	A	339	HOH	0	-0.029	-0.024	25.114	0.001	0.001	0.000	0.000	0.000	0.000
349	A	340	HOH	0	-0.015	-0.011	33.838	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	341	HOH	0	-0.021	-0.008	30.673	0.001	0.001	0.000	0.000	0.000	0.000
351	A	342	HOH	0	0.013	0.003	25.709	-0.004	-0.004	0.000	0.000	0.000	0.000
352	A	343	HOH	0	0.013	0.012	37.283	0.000	0.000	0.000	0.000	0.000	0.000
353	A	344	HOH	0	0.008	-0.003	42.024	0.000	0.000	0.000	0.000	0.000	0.000
354	A	345	HOH	0	-0.029	-0.023	56.854	0.000	0.000	0.000	0.000	0.000	0.000
355	A	346	HOH	0	0.002	-0.005	16.109	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	347	HOH	0	-0.026	-0.008	37.304	0.001	0.001	0.000	0.000	0.000	0.000
357	A	348	HOH	0	0.021	0.016	38.691	0.000	0.000	0.000	0.000	0.000	0.000
358	A	349	HOH	0	-0.028	-0.019	20.462	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	350	HOH	0	-0.047	-0.037	31.252	0.000	0.000	0.000	0.000	0.000	0.000
360	A	351	HOH	0	-0.042	-0.040	34.621	0.001	0.001	0.000	0.000	0.000	0.000
361	A	352	HOH	0	-0.063	-0.040	44.873	0.001	0.001	0.000	0.000	0.000	0.000
362	A	353	HOH	0	-0.015	-0.014	34.764	0.000	0.000	0.000	0.000	0.000	0.000
363	A	354	HOH	0	-0.004	0.030	57.636	0.000	0.000	0.000	0.000	0.000	0.000
364	A	355	HOH	0	-0.023	-0.026	11.050	-0.025	-0.025	0.000	0.000	0.000	0.000
365	A	356	HOH	0	-0.031	-0.027	41.902	0.000	0.000	0.000	0.000	0.000	0.000
366	A	357	HOH	0	0.021	0.015	39.706	0.000	0.000	0.000	0.000	0.000	0.000
367	A	358	HOH	0	-0.005	-0.017	20.113	-0.004	-0.004	0.000	0.000	0.000	0.000
368	A	359	HOH	0	-0.011	-0.018	27.900	0.000	0.000	0.000	0.000	0.000	0.000
369	A	360	HOH	0	-0.042	-0.035	53.919	0.000	0.000	0.000	0.000	0.000	0.000
370	A	361	HOH	0	0.006	-0.003	34.481	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	362	HOH	0	0.002	-0.014	41.274	0.001	0.001	0.000	0.000	0.000	0.000
372	A	363	HOH	0	0.030	0.024	34.799	0.000	0.000	0.000	0.000	0.000	0.000
373	A	364	HOH	0	-0.018	-0.017	31.261	0.001	0.001	0.000	0.000	0.000	0.000
374	A	365	HOH	0	-0.029	-0.030	41.877	0.000	0.000	0.000	0.000	0.000	0.000
375	A	366	HOH	0	-0.023	-0.014	13.659	-0.015	-0.015	0.000	0.000	0.000	0.000
376	A	367	HOH	0	-0.022	-0.011	48.162	0.000	0.000	0.000	0.000	0.000	0.000
377	A	368	HOH	0	0.002	-0.007	12.889	-0.030	-0.030	0.000	0.000	0.000	0.000
378	A	369	HOH	0	-0.037	-0.028	41.431	0.000	0.000	0.000	0.000	0.000	0.000
379	A	371	HOH	0	0.036	0.043	29.090	0.000	0.000	0.000	0.000	0.000	0.000
380	A	372	HOH	0	0.002	-0.013	57.905	0.000	0.000	0.000	0.000	0.000	0.000
381	A	373	HOH	0	-0.015	-0.018	25.205	0.001	0.001	0.000	0.000	0.000	0.000
382	A	374	HOH	0	-0.027	-0.021	47.721	0.000	0.000	0.000	0.000	0.000	0.000
383	A	375	HOH	0	-0.025	-0.019	19.270	-0.008	-0.008	0.000	0.000	0.000	0.000
384	A	376	HOH	0	-0.041	-0.033	45.828	0.001	0.001	0.000	0.000	0.000	0.000
385	A	377	HOH	0	0.015	0.012	37.477	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	378	HOH	0	-0.017	-0.006	59.598	0.000	0.000	0.000	0.000	0.000	0.000
387	A	379	HOH	0	-0.033	-0.044	31.590	0.001	0.001	0.000	0.000	0.000	0.000
388	A	380	HOH	0	-0.040	-0.027	22.353	-0.005	-0.005	0.000	0.000	0.000	0.000
389	A	381	HOH	0	-0.023	-0.017	45.264	0.000	0.000	0.000	0.000	0.000	0.000
390	A	382	HOH	0	-0.064	-0.067	59.359	0.000	0.000	0.000	0.000	0.000	0.000
391	A	383	HOH	0	-0.048	-0.041	45.854	0.000	0.000	0.000	0.000	0.000	0.000
392	A	384	HOH	0	-0.013	-0.012	47.118	0.000	0.000	0.000	0.000	0.000	0.000
393	A	385	HOH	0	-0.020	-0.020	55.393	0.000	0.000	0.000	0.000	0.000	0.000
394	A	386	HOH	0	0.009	0.003	43.927	0.000	0.000	0.000	0.000	0.000	0.000
395	A	387	HOH	0	-0.011	-0.009	28.841	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	388	HOH	0	0.032	0.021	56.181	0.000	0.000	0.000	0.000	0.000	0.000
397	A	390	HOH	0	-0.042	-0.032	53.389	0.000	0.000	0.000	0.000	0.000	0.000
398	A	391	HOH	0	-0.020	-0.012	18.135	0.007	0.007	0.000	0.000	0.000	0.000
399	A	392	HOH	0	-0.008	0.004	36.038	0.001	0.001	0.000	0.000	0.000	0.000
400	A	393	HOH	0	-0.024	-0.016	52.998	0.000	0.000	0.000	0.000	0.000	0.000
401	A	394	HOH	0	-0.049	-0.035	61.011	0.000	0.000	0.000	0.000	0.000	0.000
402	A	395	HOH	0	-0.039	-0.033	46.084	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	396	HOH	0	-0.015	0.003	45.488	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	397	HOH	0	-0.002	-0.003	48.209	0.001	0.001	0.000	0.000	0.000	0.000
405	A	398	HOH	0	-0.017	-0.021	47.223	0.001	0.001	0.000	0.000	0.000	0.000
406	A	399	HOH	0	0.017	0.014	21.643	0.003	0.003	0.000	0.000	0.000	0.000
407	A	400	HOH	0	0.027	0.019	47.041	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	401	HOH	0	-0.008	-0.005	47.223	0.000	0.000	0.000	0.000	0.000	0.000
409	A	402	HOH	0	-0.011	-0.028	31.295	-0.003	-0.003	0.000	0.000	0.000	0.000
410	A	403	HOH	0	0.001	0.007	25.490	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	404	HOH	0	-0.006	-0.004	37.267	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	405	HOH	0	0.027	0.013	39.720	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	406	HOH	0	-0.026	-0.016	8.162	-0.099	-0.099	0.000	0.000	0.000	0.000
414	A	408	HOH	0	-0.039	-0.021	65.295	0.000	0.000	0.000	0.000	0.000	0.000
415	A	409	HOH	0	-0.021	-0.012	12.392	0.020	0.020	0.000	0.000	0.000	0.000
416	A	410	HOH	0	-0.041	-0.031	40.435	0.001	0.001	0.000	0.000	0.000	0.000
417	A	411	HOH	0	0.007	-0.002	34.077	0.000	0.000	0.000	0.000	0.000	0.000
418	A	413	HOH	0	0.011	0.025	37.513	0.001	0.001	0.000	0.000	0.000	0.000
419	A	414	HOH	0	-0.019	-0.014	39.309	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	415	HOH	0	0.021	0.013	61.374	0.000	0.000	0.000	0.000	0.000	0.000
421	A	416	HOH	0	0.009	0.007	36.371	0.000	0.000	0.000	0.000	0.000	0.000
422	A	418	HOH	0	0.008	-0.004	26.413	0.002	0.002	0.000	0.000	0.000	0.000
423	A	419	HOH	0	-0.022	-0.005	30.410	0.002	0.002	0.000	0.000	0.000	0.000
424	A	421	HOH	0	-0.019	-0.019	34.047	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	422	HOH	0	-0.036	-0.012	24.542	0.002	0.002	0.000	0.000	0.000	0.000
426	A	425	HOH	0	-0.041	-0.032	36.692	0.001	0.001	0.000	0.000	0.000	0.000
427	A	426	HOH	0	-0.050	-0.033	30.885	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	428	HOH	0	-0.022	-0.019	30.245	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	429	HOH	0	-0.060	-0.033	49.270	0.001	0.001	0.000	0.000	0.000	0.000
430	A	430	HOH	0	0.032	0.020	60.627	0.000	0.000	0.000	0.000	0.000	0.000
431	A	431	HOH	0	-0.043	-0.037	19.858	-0.005	-0.005	0.000	0.000	0.000	0.000
432	A	432	HOH	0	0.007	0.006	43.199	0.000	0.000	0.000	0.000	0.000	0.000
433	A	433	HOH	0	0.030	0.013	41.965	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	434	HOH	0	-0.042	-0.033	41.229	0.002	0.002	0.000	0.000	0.000	0.000
435	A	438	HOH	0	-0.025	-0.017	8.606	0.119	0.119	0.000	0.000	0.000	0.000
436	A	440	HOH	0	-0.060	-0.046	33.223	0.001	0.001	0.000	0.000	0.000	0.000
437	A	441	HOH	0	0.031	0.021	15.766	-0.002	-0.002	0.000	0.000	0.000	0.000
438	A	442	HOH	0	0.011	0.006	52.369	0.000	0.000	0.000	0.000	0.000	0.000
439	A	445	HOH	0	0.000	-0.004	39.357	-0.001	-0.001	0.000	0.000	0.000	0.000
440	A	446	HOH	0	0.023	0.020	37.805	-0.001	-0.001	0.000	0.000	0.000	0.000
441	A	447	HOH	0	-0.021	-0.015	56.026	0.000	0.000	0.000	0.000	0.000	0.000
442	A	449	HOH	0	-0.041	-0.029	63.048	0.000	0.000	0.000	0.000	0.000	0.000
443	A	451	HOH	0	0.003	0.007	14.912	0.006	0.006	0.000	0.000	0.000	0.000
444	A	452	HOH	0	0.039	0.020	36.998	-0.001	-0.001	0.000	0.000	0.000	0.000
445	A	453	HOH	0	-0.007	-0.003	39.473	0.001	0.001	0.000	0.000	0.000	0.000
446	A	454	HOH	0	-0.039	-0.027	4.965	0.273	0.273	0.000	0.000	0.000	0.000
447	A	455	HOH	0	-0.053	-0.033	61.026	0.000	0.000	0.000	0.000	0.000	0.000
448	A	457	HOH	0	-0.046	-0.031	46.457	0.000	0.000	0.000	0.000	0.000	0.000
449	A	458	HOH	0	-0.030	-0.025	48.385	0.000	0.000	0.000	0.000	0.000	0.000
450	A	460	HOH	0	-0.064	-0.062	24.676	-0.003	-0.003	0.000	0.000	0.000	0.000
451	A	461	HOH	0	-0.046	-0.037	30.038	0.000	0.000	0.000	0.000	0.000	0.000
452	A	462	HOH	0	-0.047	-0.028	40.574	0.000	0.000	0.000	0.000	0.000	0.000
453	A	463	HOH	0	-0.037	-0.029	56.386	0.000	0.000	0.000	0.000	0.000	0.000
454	A	464	HOH	0	-0.005	-0.008	14.721	-0.001	-0.001	0.000	0.000	0.000	0.000
455	A	465	HOH	0	-0.041	-0.032	34.437	0.000	0.000	0.000	0.000	0.000	0.000
456	A	466	HOH	0	-0.047	-0.037	42.578	0.000	0.000	0.000	0.000	0.000	0.000
457	A	467	HOH	0	0.037	0.024	28.815	0.000	0.000	0.000	0.000	0.000	0.000
458	A	468	HOH	0	-0.005	-0.004	45.433	0.000	0.000	0.000	0.000	0.000	0.000
459	A	473	HOH	0	-0.021	-0.004	15.940	0.003	0.003	0.000	0.000	0.000	0.000
460	A	476	HOH	0	-0.045	-0.035	13.591	0.018	0.018	0.000	0.000	0.000	0.000
461	A	477	HOH	0	0.011	0.007	44.208	-0.001	-0.001	0.000	0.000	0.000	0.000
462	A	478	HOH	0	0.007	-0.002	43.578	0.001	0.001	0.000	0.000	0.000	0.000
463	A	479	HOH	0	-0.031	-0.020	26.290	-0.002	-0.002	0.000	0.000	0.000	0.000
464	A	481	HOH	0	-0.029	-0.024	34.953	-0.001	-0.001	0.000	0.000	0.000	0.000
465	A	482	HOH	0	0.045	0.051	35.712	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	483	HOH	0	0.004	0.006	30.135	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	485	HOH	0	-0.046	-0.038	14.075	0.016	0.016	0.000	0.000	0.000	0.000
468	A	486	HOH	0	-0.032	-0.028	56.870	0.000	0.000	0.000	0.000	0.000	0.000
469	A	487	HOH	0	-0.013	-0.013	29.154	-0.001	-0.001	0.000	0.000	0.000	0.000
470	A	488	HOH	0	0.004	0.018	30.578	0.000	0.000	0.000	0.000	0.000	0.000
471	A	490	HOH	0	0.028	0.020	40.722	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	491	HOH	0	-0.034	-0.022	47.134	0.001	0.001	0.000	0.000	0.000	0.000
473	A	494	HOH	0	-0.013	-0.014	45.668	0.000	0.000	0.000	0.000	0.000	0.000
474	A	495	HOH	0	-0.027	-0.012	27.049	0.003	0.003	0.000	0.000	0.000	0.000
475	A	498	HOH	0	-0.027	-0.016	2.745	-0.698	-0.785	0.904	-0.201	-0.616	-0.007
476	A	499	HOH	0	-0.031	-0.023	6.493	-0.030	-0.030	0.000	0.000	0.000	0.000
477	A	500	HOH	0	-0.037	-0.026	45.228	0.000	0.000	0.000	0.000	0.000	0.000
478	A	501	HOH	0	0.031	0.027	51.219	-0.001	-0.001	0.000	0.000	0.000	0.000
479	A	502	HOH	0	-0.043	-0.025	45.224	0.001	0.001	0.000	0.000	0.000	0.000
480	A	503	HOH	0	-0.008	-0.009	18.388	-0.010	-0.010	0.000	0.000	0.000	0.000
481	A	507	HOH	0	-0.045	-0.040	22.091	0.002	0.002	0.000	0.000	0.000	0.000
482	A	508	HOH	0	0.005	0.024	34.589	0.000	0.000	0.000	0.000	0.000	0.000
483	A	509	HOH	0	-0.012	-0.024	31.795	0.001	0.001	0.000	0.000	0.000	0.000
484	A	510	HOH	0	-0.040	-0.042	38.071	0.000	0.000	0.000	0.000	0.000	0.000
485	A	513	HOH	0	-0.035	-0.040	19.889	0.000	0.000	0.000	0.000	0.000	0.000
486	A	514	HOH	0	-0.011	0.000	32.009	-0.001	-0.001	0.000	0.000	0.000	0.000
487	A	517	HOH	0	-0.001	0.011	32.326	-0.001	-0.001	0.000	0.000	0.000	0.000
488	A	522	HOH	0	-0.009	-0.008	12.845	0.004	0.004	0.000	0.000	0.000	0.000
489	A	524	HOH	0	-0.015	-0.021	33.702	0.001	0.001	0.000	0.000	0.000	0.000
490	A	525	HOH	0	-0.009	-0.020	29.625	-0.001	-0.001	0.000	0.000	0.000	0.000
491	A	526	HOH	0	0.006	0.012	53.900	0.000	0.000	0.000	0.000	0.000	0.000
492	A	527	HOH	0	-0.007	-0.010	43.651	-0.001	-0.001	0.000	0.000	0.000	0.000
493	A	529	HOH	0	-0.036	-0.044	40.648	0.001	0.001	0.000	0.000	0.000	0.000
494	A	530	HOH	0	-0.076	-0.073	59.169	0.000	0.000	0.000	0.000	0.000	0.000
495	A	531	HOH	0	-0.049	-0.045	37.945	0.001	0.001	0.000	0.000	0.000	0.000
496	A	532	HOH	0	-0.036	-0.027	14.959	-0.026	-0.026	0.000	0.000	0.000	0.000
497	A	533	HOH	0	-0.039	-0.029	12.297	0.011	0.011	0.000	0.000	0.000	0.000
498	A	535	HOH	0	-0.005	-0.010	18.335	-0.004	-0.004	0.000	0.000	0.000	0.000
499	A	537	HOH	0	-0.035	-0.033	47.899	0.000	0.000	0.000	0.000	0.000	0.000
500	A	538	HOH	0	-0.039	-0.025	27.785	-0.004	-0.004	0.000	0.000	0.000	0.000
501	A	540	HOH	0	-0.028	-0.022	25.668	0.000	0.000	0.000	0.000	0.000	0.000
502	A	541	HOH	0	0.005	0.002	41.105	0.000	0.000	0.000	0.000	0.000	0.000
503	A	542	HOH	0	0.033	0.014	40.583	0.000	0.000	0.000	0.000	0.000	0.000
504	A	545	HOH	0	-0.034	-0.034	31.414	-0.001	-0.001	0.000	0.000	0.000	0.000
505	A	546	HOH	0	-0.037	-0.031	57.386	0.000	0.000	0.000	0.000	0.000	0.000
506	A	549	HOH	0	-0.043	-0.029	31.237	0.001	0.001	0.000	0.000	0.000	0.000
507	A	551	HOH	0	-0.035	-0.022	49.564	0.000	0.000	0.000	0.000	0.000	0.000
508	A	553	HOH	0	-0.040	-0.031	29.639	0.001	0.001	0.000	0.000	0.000	0.000
509	A	554	HOH	0	0.007	0.010	24.081	-0.001	-0.001	0.000	0.000	0.000	0.000
510	A	555	HOH	0	-0.014	-0.010	45.228	0.000	0.000	0.000	0.000	0.000	0.000
511	A	556	HOH	0	-0.045	-0.010	33.434	-0.001	-0.001	0.000	0.000	0.000	0.000
512	A	557	HOH	0	-0.030	-0.028	38.838	-0.001	-0.001	0.000	0.000	0.000	0.000
513	A	558	HOH	0	-0.029	-0.028	37.389	0.001	0.001	0.000	0.000	0.000	0.000
514	A	561	HOH	0	-0.011	-0.003	48.431	0.000	0.000	0.000	0.000	0.000	0.000
515	A	562	HOH	0	-0.036	-0.024	25.212	0.001	0.001	0.000	0.000	0.000	0.000
516	A	563	HOH	0	-0.056	-0.031	17.612	-0.009	-0.009	0.000	0.000	0.000	0.000
517	A	564	HOH	0	-0.010	-0.004	45.040	0.000	0.000	0.000	0.000	0.000	0.000
518	A	567	HOH	0	-0.022	-0.016	62.349	0.000	0.000	0.000	0.000	0.000	0.000
519	A	568	HOH	0	0.019	0.015	31.871	-0.002	-0.002	0.000	0.000	0.000	0.000
520	A	570	HOH	0	-0.073	-0.050	8.629	0.122	0.122	0.000	0.000	0.000	0.000
521	A	572	HOH	0	-0.064	-0.048	31.654	-0.001	-0.001	0.000	0.000	0.000	0.000
522	A	573	HOH	0	0.003	-0.014	47.017	0.000	0.000	0.000	0.000	0.000	0.000
523	A	574	HOH	0	-0.044	-0.030	29.716	0.001	0.001	0.000	0.000	0.000	0.000
524	A	575	HOH	0	-0.060	-0.039	48.974	0.000	0.000	0.000	0.000	0.000	0.000
525	A	577	HOH	0	-0.028	-0.038	34.768	0.001	0.001	0.000	0.000	0.000	0.000
526	A	578	HOH	0	-0.048	-0.038	13.912	0.008	0.008	0.000	0.000	0.000	0.000
527	A	579	HOH	0	-0.052	-0.032	46.818	0.001	0.001	0.000	0.000	0.000	0.000
528	A	581	HOH	0	-0.036	-0.037	30.568	0.000	0.000	0.000	0.000	0.000	0.000
529	A	582	HOH	0	-0.038	-0.033	46.085	0.000	0.000	0.000	0.000	0.000	0.000
530	A	585	HOH	0	-0.018	-0.029	33.516	0.000	0.000	0.000	0.000	0.000	0.000
531	A	586	HOH	0	0.010	0.004	23.119	0.006	0.006	0.000	0.000	0.000	0.000
532	A	587	HOH	0	-0.049	-0.031	46.730	0.001	0.001	0.000	0.000	0.000	0.000
533	A	588	HOH	0	-0.029	-0.030	45.884	0.000	0.000	0.000	0.000	0.000	0.000
534	A	589	HOH	0	-0.033	-0.032	49.766	0.000	0.000	0.000	0.000	0.000	0.000
535	A	590	HOH	0	-0.047	-0.032	54.887	0.000	0.000	0.000	0.000	0.000	0.000
536	A	593	HOH	0	-0.009	0.001	20.800	0.002	0.002	0.000	0.000	0.000	0.000
537	A	594	HOH	0	-0.060	-0.049	42.671	0.000	0.000	0.000	0.000	0.000	0.000
538	A	595	HOH	0	-0.040	-0.027	13.604	0.011	0.011	0.000	0.000	0.000	0.000
539	A	597	HOH	0	-0.029	-0.032	62.459	0.000	0.000	0.000	0.000	0.000	0.000
540	A	598	HOH	0	-0.015	-0.011	32.170	0.001	0.001	0.000	0.000	0.000	0.000
541	A	600	HOH	0	-0.029	-0.016	25.790	0.002	0.002	0.000	0.000	0.000	0.000
542	A	601	HOH	0	-0.042	-0.027	34.434	-0.001	-0.001	0.000	0.000	0.000	0.000
543	A	602	HOH	0	-0.017	-0.019	39.250	0.001	0.001	0.000	0.000	0.000	0.000
544	A	603	HOH	0	0.027	0.018	34.356	-0.002	-0.002	0.000	0.000	0.000	0.000
545	A	609	HOH	0	-0.077	-0.069	57.588	0.000	0.000	0.000	0.000	0.000	0.000
546	A	610	HOH	0	-0.040	-0.036	14.045	0.014	0.014	0.000	0.000	0.000	0.000
547	A	615	HOH	0	-0.027	-0.026	63.673	0.000	0.000	0.000	0.000	0.000	0.000
548	A	617	HOH	0	-0.011	-0.022	27.960	-0.002	-0.002	0.000	0.000	0.000	0.000
549	A	619	HOH	0	-0.060	-0.028	50.645	0.000	0.000	0.000	0.000	0.000	0.000
550	A	620	HOH	0	-0.029	-0.026	45.450	0.000	0.000	0.000	0.000	0.000	0.000
551	A	621	HOH	0	-0.068	-0.058	45.040	0.001	0.001	0.000	0.000	0.000	0.000
552	A	622	HOH	0	-0.024	-0.014	40.822	0.000	0.000	0.000	0.000	0.000	0.000
553	A	623	HOH	0	-0.034	-0.021	18.490	-0.003	-0.003	0.000	0.000	0.000	0.000
554	A	624	HOH	0	-0.006	-0.009	28.457	-0.001	-0.001	0.000	0.000	0.000	0.000
555	A	625	HOH	0	-0.007	0.002	30.695	-0.003	-0.003	0.000	0.000	0.000	0.000
556	A	626	HOH	0	-0.013	-0.033	28.588	0.003	0.003	0.000	0.000	0.000	0.000
557	A	628	HOH	0	-0.049	-0.053	25.106	-0.002	-0.002	0.000	0.000	0.000	0.000
558	A	633	HOH	0	-0.010	-0.006	64.324	0.000	0.000	0.000	0.000	0.000	0.000
559	A	634	HOH	0	0.012	0.010	31.546	-0.002	-0.002	0.000	0.000	0.000	0.000
560	A	636	HOH	0	-0.023	-0.016	22.168	0.001	0.001	0.000	0.000	0.000	0.000
561	A	642	HOH	0	0.006	0.002	48.377	0.000	0.000	0.000	0.000	0.000	0.000
562	A	643	HOH	0	0.020	0.021	44.757	0.001	0.001	0.000	0.000	0.000	0.000
563	A	647	HOH	0	-0.026	-0.022	19.376	0.003	0.003	0.000	0.000	0.000	0.000
564	A	648	HOH	0	0.032	0.020	46.530	-0.001	-0.001	0.000	0.000	0.000	0.000
565	A	651	HOH	0	0.021	0.014	48.856	0.000	0.000	0.000	0.000	0.000	0.000
566	A	653	HOH	0	-0.068	-0.063	39.851	0.000	0.000	0.000	0.000	0.000	0.000
567	A	654	HOH	0	-0.050	-0.039	55.507	0.000	0.000	0.000	0.000	0.000	0.000
568	A	656	HOH	0	-0.018	-0.022	44.443	0.000	0.000	0.000	0.000	0.000	0.000
569	A	658	HOH	0	-0.011	-0.013	31.760	-0.001	-0.001	0.000	0.000	0.000	0.000
570	A	659	HOH	0	0.010	-0.006	11.128	-0.022	-0.022	0.000	0.000	0.000	0.000
571	A	662	HOH	0	0.031	0.018	53.750	0.000	0.000	0.000	0.000	0.000	0.000
572	A	663	HOH	0	-0.058	-0.048	47.744	0.000	0.000	0.000	0.000	0.000	0.000
573	A	665	HOH	0	-0.036	-0.015	48.950	0.000	0.000	0.000	0.000	0.000	0.000
574	A	666	HOH	0	0.017	0.015	34.411	-0.003	-0.003	0.000	0.000	0.000	0.000
575	A	667	HOH	0	-0.025	-0.014	16.791	0.012	0.012	0.000	0.000	0.000	0.000
576	A	668	HOH	0	-0.035	-0.030	48.454	0.001	0.001	0.000	0.000	0.000	0.000
577	A	670	HOH	0	-0.033	-0.034	44.090	0.000	0.000	0.000	0.000	0.000	0.000
578	A	671	HOH	0	0.049	0.035	18.462	-0.010	-0.010	0.000	0.000	0.000	0.000
579	A	672	HOH	0	-0.044	-0.056	3.937	0.589	0.978	0.000	-0.247	-0.142	0.000
580	A	673	HOH	0	-0.012	-0.018	47.430	0.000	0.000	0.000	0.000	0.000	0.000
581	A	674	HOH	0	-0.038	-0.027	16.757	-0.003	-0.003	0.000	0.000	0.000	0.000
582	A	675	HOH	0	-0.026	-0.028	51.824	0.001	0.001	0.000	0.000	0.000	0.000
583	A	676	HOH	0	-0.005	0.005	23.483	0.002	0.002	0.000	0.000	0.000	0.000
584	A	677	HOH	0	-0.021	-0.016	49.551	0.000	0.000	0.000	0.000	0.000	0.000
585	A	680	HOH	0	-0.032	-0.042	44.313	0.000	0.000	0.000	0.000	0.000	0.000
586	A	681	HOH	0	-0.090	-0.062	38.227	0.000	0.000	0.000	0.000	0.000	0.000
587	A	687	HOH	0	-0.013	0.000	46.075	0.000	0.000	0.000	0.000	0.000	0.000
588	A	692	HOH	0	-0.039	-0.032	28.067	0.001	0.001	0.000	0.000	0.000	0.000
589	A	694	HOH	0	-0.031	-0.024	45.182	0.001	0.001	0.000	0.000	0.000	0.000
590	A	695	HOH	0	-0.011	-0.025	42.441	-0.001	-0.001	0.000	0.000	0.000	0.000
591	A	697	HOH	0	-0.046	-0.029	63.585	0.000	0.000	0.000	0.000	0.000	0.000
592	A	698	HOH	0	-0.042	-0.033	46.069	0.001	0.001	0.000	0.000	0.000	0.000
593	A	699	HOH	0	-0.041	-0.029	21.843	0.001	0.001	0.000	0.000	0.000	0.000
594	A	703	HOH	0	-0.013	0.010	27.198	0.000	0.000	0.000	0.000	0.000	0.000
595	A	706	HOH	0	-0.044	-0.028	45.072	0.000	0.000	0.000	0.000	0.000	0.000
596	A	707	HOH	0	-0.011	0.001	45.829	0.000	0.000	0.000	0.000	0.000	0.000
597	A	708	HOH	0	0.037	0.062	40.801	0.000	0.000	0.000	0.000	0.000	0.000
598	A	709	HOH	0	-0.039	-0.023	32.548	-0.002	-0.002	0.000	0.000	0.000	0.000
599	A	710	HOH	0	-0.011	-0.026	28.606	-0.002	-0.002	0.000	0.000	0.000	0.000
600	A	711	HOH	0	-0.036	-0.017	40.568	0.000	0.000	0.000	0.000	0.000	0.000
601	A	712	HOH	0	-0.040	-0.034	46.616	0.000	0.000	0.000	0.000	0.000	0.000
602	A	715	HOH	0	-0.058	-0.042	44.737	0.000	0.000	0.000	0.000	0.000	0.000
603	A	716	HOH	0	0.017	0.018	36.813	0.000	0.000	0.000	0.000	0.000	0.000
604	A	718	HOH	0	-0.056	-0.051	23.659	-0.006	-0.006	0.000	0.000	0.000	0.000
605	A	721	HOH	0	0.037	0.022	32.272	-0.001	-0.001	0.000	0.000	0.000	0.000
606	A	722	HOH	0	-0.040	-0.025	43.935	0.000	0.000	0.000	0.000	0.000	0.000
607	A	723	HOH	0	0.028	0.016	12.144	0.029	0.029	0.000	0.000	0.000	0.000
608	A	724	HOH	0	-0.028	-0.023	43.210	-0.001	-0.001	0.000	0.000	0.000	0.000
609	A	725	HOH	0	-0.042	-0.027	42.098	0.000	0.000	0.000	0.000	0.000	0.000
610	A	732	HOH	0	-0.029	-0.016	26.915	0.001	0.001	0.000	0.000	0.000	0.000
611	A	735	HOH	0	-0.016	-0.002	2.670	4.912	1.379	2.918	1.535	-0.921	-0.009
612	A	736	HOH	0	-0.017	-0.018	44.978	0.000	0.000	0.000	0.000	0.000	0.000
613	A	737	HOH	0	-0.042	-0.028	47.981	0.000	0.000	0.000	0.000	0.000	0.000
614	A	738	HOH	0	-0.048	-0.027	34.471	0.002	0.002	0.000	0.000	0.000	0.000
615	A	743	HOH	0	-0.015	-0.014	48.284	0.000	0.000	0.000	0.000	0.000	0.000
616	A	744	HOH	0	0.005	0.018	41.324	0.001	0.001	0.000	0.000	0.000	0.000
617	A	750	HOH	0	-0.024	-0.013	64.532	0.000	0.000	0.000	0.000	0.000	0.000
618	A	751	HOH	0	-0.059	-0.052	14.607	0.017	0.017	0.000	0.000	0.000	0.000
619	A	753	HOH	0	0.000	-0.002	16.107	-0.007	-0.007	0.000	0.000	0.000	0.000
620	A	756	HOH	0	-0.017	-0.017	22.061	-0.003	-0.003	0.000	0.000	0.000	0.000
621	A	757	HOH	0	-0.035	-0.031	48.621	0.000	0.000	0.000	0.000	0.000	0.000
622	A	758	HOH	0	0.033	0.009	20.703	0.001	0.001	0.000	0.000	0.000	0.000
623	A	760	HOH	0	-0.046	-0.033	24.930	-0.001	-0.001	0.000	0.000	0.000	0.000
624	A	761	HOH	0	-0.002	-0.010	29.598	0.000	0.000	0.000	0.000	0.000	0.000
625	A	762	HOH	0	-0.012	0.004	57.221	0.000	0.000	0.000	0.000	0.000	0.000
626	A	763	HOH	0	-0.028	-0.024	21.485	-0.004	-0.004	0.000	0.000	0.000	0.000
627	A	764	HOH	0	0.038	0.030	43.781	-0.001	-0.001	0.000	0.000	0.000	0.000
628	A	768	HOH	0	-0.023	-0.041	41.502	-0.001	-0.001	0.000	0.000	0.000	0.000
629	A	769	HOH	0	-0.003	0.001	39.636	0.001	0.001	0.000	0.000	0.000	0.000
630	A	774	HOH	0	-0.032	-0.020	29.320	-0.002	-0.002	0.000	0.000	0.000	0.000
631	A	782	HOH	0	0.010	0.013	45.360	-0.001	-0.001	0.000	0.000	0.000	0.000
632	A	783	HOH	0	-0.034	-0.028	22.702	0.003	0.003	0.000	0.000	0.000	0.000
633	A	786	HOH	0	-0.010	0.001	45.470	0.000	0.000	0.000	0.000	0.000	0.000
634	A	793	HOH	0	-0.050	-0.035	45.821	0.001	0.001	0.000	0.000	0.000	0.000
635	A	794	HOH	0	-0.001	-0.019	36.168	0.002	0.002	0.000	0.000	0.000	0.000
636	A	795	HOH	0	-0.046	-0.037	40.804	0.000	0.000	0.000	0.000	0.000	0.000
637	A	799	HOH	0	-0.038	-0.026	7.512	-0.165	-0.165	0.000	0.000	0.000	0.000
638	A	802	HOH	0	-0.070	-0.049	50.601	0.000	0.000	0.000	0.000	0.000	0.000
639	A	803	HOH	0	-0.046	-0.028	27.180	0.004	0.004	0.000	0.000	0.000	0.000
640	A	805	HOH	0	-0.048	-0.033	27.826	0.002	0.002	0.000	0.000	0.000	0.000
641	A	806	HOH	0	-0.015	-0.007	39.971	0.000	0.000	0.000	0.000	0.000	0.000
642	A	807	HOH	0	-0.036	-0.024	56.821	0.000	0.000	0.000	0.000	0.000	0.000
643	A	810	HOH	0	-0.034	-0.017	34.622	0.001	0.001	0.000	0.000	0.000	0.000
644	A	812	HOH	0	-0.034	-0.016	10.061	0.086	0.086	0.000	0.000	0.000	0.000
645	A	816	HOH	0	-0.028	-0.030	33.678	0.000	0.000	0.000	0.000	0.000	0.000
646	A	818	HOH	0	-0.027	-0.025	47.640	0.000	0.000	0.000	0.000	0.000	0.000
647	A	827	HOH	0	-0.012	-0.007	30.736	-0.002	-0.002	0.000	0.000	0.000	0.000
648	A	828	HOH	0	-0.011	-0.010	19.149	-0.001	-0.001	0.000	0.000	0.000	0.000
649	A	832	HOH	0	-0.042	-0.036	45.812	0.001	0.001	0.000	0.000	0.000	0.000
650	A	834	HOH	0	-0.024	-0.017	38.187	0.000	0.000	0.000	0.000	0.000	0.000
651	A	836	HOH	0	-0.046	-0.036	47.591	0.001	0.001	0.000	0.000	0.000	0.000
652	A	837	HOH	0	-0.007	-0.008	29.421	-0.001	-0.001	0.000	0.000	0.000	0.000
653	A	841	HOH	0	-0.021	-0.029	34.089	0.000	0.000	0.000	0.000	0.000	0.000
654	A	842	HOH	0	-0.020	-0.018	56.399	0.000	0.000	0.000	0.000	0.000	0.000
655	A	843	HOH	0	-0.039	-0.024	43.184	0.000	0.000	0.000	0.000	0.000	0.000
656	A	844	HOH	0	-0.052	-0.038	26.702	0.002	0.002	0.000	0.000	0.000	0.000
657	A	845	HOH	0	-0.044	-0.044	46.071	0.001	0.001	0.000	0.000	0.000	0.000
658	A	850	HOH	0	0.019	0.009	66.606	0.000	0.000	0.000	0.000	0.000	0.000
659	A	853	HOH	0	0.020	0.011	16.603	0.016	0.016	0.000	0.000	0.000	0.000
660	A	854	HOH	0	-0.025	-0.045	60.487	0.000	0.000	0.000	0.000	0.000	0.000
661	A	858	HOH	0	0.040	0.008	18.126	-0.004	-0.004	0.000	0.000	0.000	0.000
662	A	859	HOH	0	-0.007	-0.023	20.640	-0.005	-0.005	0.000	0.000	0.000	0.000
663	A	861	HOH	0	-0.078	-0.071	28.495	0.000	0.000	0.000	0.000	0.000	0.000
664	A	863	HOH	0	-0.006	0.004	50.613	0.001	0.001	0.000	0.000	0.000	0.000
665	A	870	HOH	0	-0.033	-0.017	52.936	0.000	0.000	0.000	0.000	0.000	0.000
666	A	872	HOH	0	-0.021	-0.032	31.820	0.000	0.000	0.000	0.000	0.000	0.000
667	A	873	HOH	0	0.017	-0.018	33.253	-0.001	-0.001	0.000	0.000	0.000	0.000
668	B	380	HOH	0	-0.033	-0.022	44.974	0.000	0.000	0.000	0.000	0.000	0.000
669	B	522	HOH	0	-0.006	0.002	43.003	0.000	0.000	0.000	0.000	0.000	0.000
670	B	594	HOH	0	-0.018	-0.023	33.902	0.001	0.001	0.000	0.000	0.000	0.000
671	B	644	HOH	0	-0.020	-0.015	42.576	0.000	0.000	0.000	0.000	0.000	0.000
672	B	712	HOH	0	0.001	-0.011	41.197	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:-8:ACE)