FMO DATABASE

FMODB ID: P98J2

Calculation Name: 5A10-A-Xray25

Preferred Name:

Target Type:

Ligand Name: acetate ion

ligand 3-letter code: ACT

PDB ID: 5A10

Chain ID: A

ChEMBL ID:

UniProt ID: G1FNI6

Base Structure: X-ray

Registration Date: 2018-07-25

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	624
LigandResidueName
LigandFragmentNumber	0
LigandCharge	NA+=1,ACT=-1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-7393275.078233
FMO2-HF: Nuclear repulsion	7234288.551347
FMO2-HF: Total energy	-158986.526886
FMO2-MP2: Total energy	-159444.561093

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:-4:ACE)

Summations of interaction energy for fragment #1(A:-4: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.
0.165	1.099	-0.014	-0.415	-0.505	-0.001

Interaction energy analysis for fragmet #1(A:-4:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / q_NPA : -0.011

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	-2	PRO	0	-0.032	0.017	3.811	0.709	1.643	-0.014	-0.415	-0.505	-0.001
4	A	-1	GLU	-1	-0.874	-0.927	6.601	-0.287	-0.287	0.000	0.000	0.000	0.000
5	A	0	PHE	0	-0.001	0.005	9.790	0.010	0.010	0.000	0.000	0.000	0.000
6	A	1	MET	0	0.015	0.018	10.578	-0.152	-0.152	0.000	0.000	0.000	0.000
7	A	2	ALA	0	-0.018	-0.005	11.261	0.114	0.114	0.000	0.000	0.000	0.000
8	A	3	ARG	1	0.787	0.876	12.991	0.209	0.209	0.000	0.000	0.000	0.000
9	A	4	THR	0	-0.001	0.014	14.145	-0.044	-0.044	0.000	0.000	0.000	0.000
10	A	5	LEU	0	0.008	0.045	15.173	0.006	0.006	0.000	0.000	0.000	0.000
11	A	6	GLN	0	-0.006	0.001	13.308	0.057	0.057	0.000	0.000	0.000	0.000
12	A	7	GLY	0	0.021	-0.006	18.641	0.013	0.013	0.000	0.000	0.000	0.000
13	A	8	GLU	-1	-0.969	-0.975	21.834	-0.094	-0.094	0.000	0.000	0.000	0.000
14	A	9	TRP	0	-0.043	-0.022	24.661	0.008	0.008	0.000	0.000	0.000	0.000
15	A	10	MET	0	-0.026	-0.006	28.042	0.005	0.005	0.000	0.000	0.000	0.000
16	A	11	LYS	1	0.960	0.974	30.905	0.051	0.051	0.000	0.000	0.000	0.000
17	A	12	VAL	0	-0.045	-0.024	34.598	0.002	0.002	0.000	0.000	0.000	0.000
18	A	13	GLU	-1	-0.871	-0.932	36.554	-0.034	-0.034	0.000	0.000	0.000	0.000
19	A	14	GLN	0	-0.030	-0.027	39.374	0.002	0.002	0.000	0.000	0.000	0.000
20	A	15	LYS	1	0.853	0.925	42.023	0.032	0.032	0.000	0.000	0.000	0.000
21	A	16	GLY	0	0.033	0.010	45.265	0.001	0.001	0.000	0.000	0.000	0.000
22	A	17	GLY	0	0.005	0.005	48.092	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	18	GLN	0	0.007	-0.003	50.847	0.000	0.000	0.000	0.000	0.000	0.000
24	A	19	VAL	0	-0.015	-0.013	47.245	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	20	PRO	0	-0.002	0.031	46.897	0.001	0.001	0.000	0.000	0.000	0.000
26	A	21	ALA	0	0.070	0.037	48.809	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	22	PRO	0	-0.008	-0.003	47.308	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	23	ARG	1	0.786	0.880	46.299	0.038	0.038	0.000	0.000	0.000	0.000
29	A	24	SER	0	-0.019	-0.005	44.890	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	25	SER	0	-0.021	-0.016	44.712	0.001	0.001	0.000	0.000	0.000	0.000
31	A	26	HIS	0	0.025	0.000	43.136	0.002	0.002	0.000	0.000	0.000	0.000
32	A	27	GLY	0	0.011	0.014	43.519	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	28	ILE	0	-0.025	-0.013	38.065	0.002	0.002	0.000	0.000	0.000	0.000
34	A	29	ALA	0	0.002	0.007	39.791	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	30	VAL	0	-0.003	0.001	37.027	0.002	0.002	0.000	0.000	0.000	0.000
36	A	31	ILE	0	-0.004	0.028	39.415	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	32	GLY	0	-0.020	-0.011	38.756	0.002	0.002	0.000	0.000	0.000	0.000
38	A	33	ASP	-1	-0.674	-0.934	37.197	-0.044	-0.044	0.000	0.000	0.000	0.000
39	A	34	LYS	1	0.895	0.963	39.291	0.033	0.033	0.000	0.000	0.000	0.000
40	A	35	LEU	0	0.002	0.003	38.978	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	36	TYR	0	0.001	-0.007	41.577	0.003	0.003	0.000	0.000	0.000	0.000
42	A	37	CYS	0	-0.045	-0.024	43.626	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	38	PHE	0	0.030	0.011	45.840	0.002	0.002	0.000	0.000	0.000	0.000
44	A	39	GLY	0	0.057	0.029	47.849	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	40	GLY	0	-0.036	-0.032	48.735	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	41	GLU	-1	-0.755	-0.854	49.158	-0.039	-0.039	0.000	0.000	0.000	0.000
47	A	42	ASP	-1	-0.735	-0.856	49.811	-0.037	-0.037	0.000	0.000	0.000	0.000
48	A	43	PRO	0	0.061	0.042	52.350	0.001	0.001	0.000	0.000	0.000	0.000
49	A	44	PRO	0	-0.032	-0.002	51.657	0.000	0.000	0.000	0.000	0.000	0.000
50	A	45	TYR	0	-0.063	-0.029	52.866	0.001	0.001	0.000	0.000	0.000	0.000
51	A	46	GLU	-1	-0.913	-0.950	54.670	-0.027	-0.027	0.000	0.000	0.000	0.000
52	A	47	SER	0	-0.087	-0.046	53.997	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	48	ILE	0	0.020	0.017	51.145	0.001	0.001	0.000	0.000	0.000	0.000
54	A	49	ASP	-1	-0.785	-0.852	52.984	-0.031	-0.031	0.000	0.000	0.000	0.000
55	A	50	ASN	0	0.016	-0.003	54.317	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	51	ASP	-1	-0.767	-0.847	53.333	-0.027	-0.027	0.000	0.000	0.000	0.000
57	A	52	LEU	0	-0.013	0.008	48.094	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	53	TYR	0	-0.055	-0.026	47.991	0.001	0.001	0.000	0.000	0.000	0.000
59	A	54	VAL	0	0.020	-0.005	45.876	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	55	PHE	0	-0.028	-0.001	39.464	0.001	0.001	0.000	0.000	0.000	0.000
61	A	56	ASP	-1	-0.775	-0.878	42.573	-0.035	-0.035	0.000	0.000	0.000	0.000
62	A	57	PHE	0	0.070	0.015	37.206	0.000	0.000	0.000	0.000	0.000	0.000
63	A	58	ASN	0	-0.059	-0.032	38.482	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	59	THR	0	0.009	0.030	40.209	0.000	0.000	0.000	0.000	0.000	0.000
65	A	60	HIS	1	0.899	0.958	36.926	0.043	0.043	0.000	0.000	0.000	0.000
66	A	61	THR	0	0.013	0.006	42.319	0.001	0.001	0.000	0.000	0.000	0.000
67	A	62	TRP	0	0.015	-0.017	43.468	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	63	SER	0	-0.011	0.008	47.662	0.002	0.002	0.000	0.000	0.000	0.000
69	A	64	ILE	0	0.018	0.007	50.085	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	65	ALA	0	0.009	0.021	50.713	0.001	0.001	0.000	0.000	0.000	0.000
71	A	66	PRO	0	0.013	0.022	52.630	0.000	0.000	0.000	0.000	0.000	0.000
72	A	67	ALA	0	0.023	0.026	55.765	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	68	ASN	0	-0.030	-0.010	57.465	0.001	0.001	0.000	0.000	0.000	0.000
74	A	69	GLY	0	0.047	0.013	58.051	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	70	ASP	-1	-0.806	-0.887	58.739	-0.022	-0.022	0.000	0.000	0.000	0.000
76	A	71	VAL	0	-0.021	-0.013	57.643	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	72	PRO	0	0.026	0.026	54.211	0.001	0.001	0.000	0.000	0.000	0.000
78	A	73	LYS	1	0.821	0.894	57.345	0.026	0.026	0.000	0.000	0.000	0.000
79	A	74	THR	0	-0.036	0.000	57.577	0.001	0.001	0.000	0.000	0.000	0.000
80	A	75	ARG	1	0.900	0.960	55.986	0.025	0.025	0.000	0.000	0.000	0.000
81	A	76	VAL	0	-0.023	0.000	51.926	0.000	0.000	0.000	0.000	0.000	0.000
82	A	77	LEU	0	-0.002	0.009	50.691	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	78	GLY	0	0.021	0.001	47.843	0.001	0.001	0.000	0.000	0.000	0.000
84	A	79	THR	0	0.014	-0.003	47.992	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	80	ARG	1	0.788	0.883	39.335	0.056	0.056	0.000	0.000	0.000	0.000
86	A	81	MET	0	0.006	0.008	43.855	0.003	0.003	0.000	0.000	0.000	0.000
87	A	82	VAL	0	-0.029	0.010	40.837	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	83	ALA	0	0.024	0.008	40.567	0.003	0.003	0.000	0.000	0.000	0.000
89	A	84	VAL	0	0.001	0.005	40.746	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	85	GLY	0	0.020	0.027	41.392	0.003	0.003	0.000	0.000	0.000	0.000
91	A	86	THR	0	-0.001	-0.005	42.831	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	87	LYS	1	0.919	0.980	45.453	0.031	0.031	0.000	0.000	0.000	0.000
93	A	88	LEU	0	0.014	0.011	44.213	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	89	TYR	0	-0.003	-0.015	45.530	0.003	0.003	0.000	0.000	0.000	0.000
95	A	90	VAL	0	0.033	0.020	46.597	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	91	PHE	0	0.003	-0.009	48.107	0.001	0.001	0.000	0.000	0.000	0.000
97	A	92	GLY	0	0.057	0.046	49.230	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	93	GLY	0	-0.034	-0.018	51.248	0.000	0.000	0.000	0.000	0.000	0.000
99	A	94	ARG	1	0.872	0.926	51.745	0.035	0.035	0.000	0.000	0.000	0.000
100	A	95	ASN	0	0.048	0.034	54.620	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	96	LYS	1	0.964	0.989	57.315	0.029	0.029	0.000	0.000	0.000	0.000
102	A	97	GLN	0	-0.016	-0.008	59.031	0.000	0.000	0.000	0.000	0.000	0.000
103	A	98	LEU	0	-0.028	-0.012	58.668	0.001	0.001	0.000	0.000	0.000	0.000
104	A	99	GLU	-1	-0.906	-0.930	59.927	-0.025	-0.025	0.000	0.000	0.000	0.000
105	A	100	PHE	0	-0.003	-0.031	53.813	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	101	GLU	-1	-0.820	-0.898	53.464	-0.029	-0.029	0.000	0.000	0.000	0.000
107	A	102	ASP	-1	-0.773	-0.866	54.541	-0.029	-0.029	0.000	0.000	0.000	0.000
108	A	103	PHE	0	0.002	-0.005	48.535	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	104	TYR	0	0.046	0.033	52.281	0.002	0.002	0.000	0.000	0.000	0.000
110	A	105	SER	0	0.002	0.005	50.537	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	106	TYR	0	0.007	-0.011	49.821	0.001	0.001	0.000	0.000	0.000	0.000
112	A	107	ASP	-1	-0.756	-0.861	49.469	-0.028	-0.028	0.000	0.000	0.000	0.000
113	A	108	THR	0	-0.006	-0.025	46.285	0.001	0.001	0.000	0.000	0.000	0.000
114	A	109	VAL	0	-0.073	-0.029	48.617	0.001	0.001	0.000	0.000	0.000	0.000
115	A	110	LYS	1	0.924	0.956	50.771	0.022	0.022	0.000	0.000	0.000	0.000
116	A	111	GLU	-1	-0.799	-0.864	52.296	-0.023	-0.023	0.000	0.000	0.000	0.000
117	A	112	GLU	-1	-0.920	-0.960	53.988	-0.021	-0.021	0.000	0.000	0.000	0.000
118	A	113	TRP	0	0.002	-0.012	51.135	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	114	LYS	1	0.922	0.978	54.911	0.026	0.026	0.000	0.000	0.000	0.000
120	A	115	PHE	0	-0.028	-0.012	55.344	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	116	LEU	0	-0.091	-0.036	52.041	0.001	0.001	0.000	0.000	0.000	0.000
122	A	117	THR	0	0.030	0.000	54.754	0.000	0.000	0.000	0.000	0.000	0.000
123	A	118	LYS	1	0.854	0.932	56.551	0.025	0.025	0.000	0.000	0.000	0.000
124	A	119	LEU	0	-0.014	0.000	53.208	0.000	0.000	0.000	0.000	0.000	0.000
125	A	120	ASP	-1	-0.739	-0.852	56.775	-0.029	-0.029	0.000	0.000	0.000	0.000
126	A	121	GLU	-1	-0.910	-0.913	58.488	-0.023	-0.023	0.000	0.000	0.000	0.000
127	A	122	LYS	1	0.972	0.965	59.374	0.022	0.022	0.000	0.000	0.000	0.000
128	A	123	GLY	0	-0.032	-0.008	58.309	0.001	0.001	0.000	0.000	0.000	0.000
129	A	124	GLY	0	0.039	0.042	56.063	0.000	0.000	0.000	0.000	0.000	0.000
130	A	125	PRO	0	0.026	0.044	51.914	0.000	0.000	0.000	0.000	0.000	0.000
131	A	126	GLU	-1	-0.698	-0.824	52.156	-0.035	-0.035	0.000	0.000	0.000	0.000
132	A	127	ALA	0	-0.049	-0.017	53.173	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	128	ARG	1	0.796	0.889	47.231	0.042	0.042	0.000	0.000	0.000	0.000
134	A	129	THR	0	-0.030	0.010	50.212	0.000	0.000	0.000	0.000	0.000	0.000
135	A	130	PHE	0	0.008	-0.023	46.294	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	131	HIS	0	0.024	0.026	45.465	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	132	SER	0	-0.066	-0.054	40.205	0.000	0.000	0.000	0.000	0.000	0.000
138	A	133	MET	0	-0.032	-0.008	41.117	0.002	0.002	0.000	0.000	0.000	0.000
139	A	134	THR	0	-0.006	-0.016	36.778	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	135	SER	0	-0.001	0.017	38.230	0.002	0.002	0.000	0.000	0.000	0.000
141	A	136	ASP	-1	-0.742	-0.846	37.572	-0.057	-0.057	0.000	0.000	0.000	0.000
142	A	137	GLU	-1	-0.908	-0.948	36.551	-0.052	-0.052	0.000	0.000	0.000	0.000
143	A	138	ASN	0	-0.014	-0.025	40.190	0.004	0.004	0.000	0.000	0.000	0.000
144	A	139	HIS	0	0.029	0.044	42.113	0.004	0.004	0.000	0.000	0.000	0.000
145	A	140	VAL	0	-0.012	0.003	42.379	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	141	TYR	0	-0.048	-0.038	39.624	0.002	0.002	0.000	0.000	0.000	0.000
147	A	142	VAL	0	-0.004	-0.004	43.112	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	143	PHE	0	0.025	0.010	41.607	0.001	0.001	0.000	0.000	0.000	0.000
149	A	144	GLY	0	0.015	0.012	43.780	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	145	GLY	0	0.017	-0.016	45.520	0.002	0.002	0.000	0.000	0.000	0.000
151	A	146	VAL	0	-0.066	-0.027	47.475	0.000	0.000	0.000	0.000	0.000	0.000
152	A	147	SER	0	0.027	0.019	50.964	0.000	0.000	0.000	0.000	0.000	0.000
153	A	148	LYS	1	0.881	0.922	54.148	0.028	0.028	0.000	0.000	0.000	0.000
154	A	149	GLY	0	0.018	0.028	57.488	0.000	0.000	0.000	0.000	0.000	0.000
155	A	150	GLY	0	0.078	0.045	60.062	0.001	0.001	0.000	0.000	0.000	0.000
156	A	151	LEU	0	-0.023	-0.008	63.382	0.000	0.000	0.000	0.000	0.000	0.000
157	A	152	ASN	0	0.000	-0.002	65.661	0.000	0.000	0.000	0.000	0.000	0.000
158	A	153	ALA	0	-0.002	0.002	60.126	0.000	0.000	0.000	0.000	0.000	0.000
159	A	154	THR	0	0.038	0.028	58.226	0.001	0.001	0.000	0.000	0.000	0.000
160	A	155	PRO	0	-0.047	-0.031	55.300	0.000	0.000	0.000	0.000	0.000	0.000
161	A	156	PHE	0	-0.019	0.004	52.784	0.000	0.000	0.000	0.000	0.000	0.000
162	A	157	ARG	1	0.784	0.844	46.961	0.046	0.046	0.000	0.000	0.000	0.000
163	A	158	PHE	0	-0.022	0.006	48.139	0.001	0.001	0.000	0.000	0.000	0.000
164	A	159	ARG	1	0.751	0.819	45.131	0.041	0.041	0.000	0.000	0.000	0.000
165	A	160	THR	0	-0.012	0.015	44.827	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	161	ILE	0	-0.007	-0.014	40.752	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	162	GLU	-1	-0.818	-0.860	45.229	-0.035	-0.035	0.000	0.000	0.000	0.000
168	A	163	ALA	0	0.014	-0.013	45.016	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	164	TYR	0	-0.015	0.004	46.474	0.002	0.002	0.000	0.000	0.000	0.000
170	A	165	ASN	0	0.064	0.026	46.739	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	166	ILE	0	-0.011	-0.012	44.894	0.002	0.002	0.000	0.000	0.000	0.000
172	A	167	ALA	0	-0.023	-0.014	48.176	0.002	0.002	0.000	0.000	0.000	0.000
173	A	168	GLU	-1	-0.928	-0.962	49.981	-0.029	-0.029	0.000	0.000	0.000	0.000
174	A	169	GLY	0	0.011	0.026	51.613	0.001	0.001	0.000	0.000	0.000	0.000
175	A	170	LYS	1	0.854	0.925	51.836	0.030	0.030	0.000	0.000	0.000	0.000
176	A	171	TRP	0	-0.030	-0.025	48.061	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	172	ALA	0	-0.017	-0.007	49.264	0.002	0.002	0.000	0.000	0.000	0.000
178	A	173	GLN	0	0.023	0.019	48.639	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	174	LEU	0	-0.038	-0.012	42.336	0.001	0.001	0.000	0.000	0.000	0.000
180	A	175	PRO	0	0.053	0.018	44.281	0.001	0.001	0.000	0.000	0.000	0.000
181	A	176	ASP	-1	-0.780	-0.864	44.996	-0.046	-0.046	0.000	0.000	0.000	0.000
182	A	177	PRO	0	-0.022	0.045	42.302	0.001	0.001	0.000	0.000	0.000	0.000
183	A	178	GLY	0	0.028	0.016	44.151	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	179	GLU	-1	-0.806	-0.916	45.977	-0.042	-0.042	0.000	0.000	0.000	0.000
185	A	180	ASP	-1	-0.907	-0.935	42.816	-0.051	-0.051	0.000	0.000	0.000	0.000
186	A	181	PHE	0	-0.035	0.009	39.550	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	182	GLU	-1	-0.735	-0.826	40.185	-0.064	-0.064	0.000	0.000	0.000	0.000
188	A	183	LYS	1	0.896	0.931	43.375	0.042	0.042	0.000	0.000	0.000	0.000
189	A	184	ARG	1	0.779	0.879	37.806	0.068	0.068	0.000	0.000	0.000	0.000
190	A	185	GLY	0	0.047	0.052	44.361	0.001	0.001	0.000	0.000	0.000	0.000
191	A	186	MET	0	-0.014	-0.004	41.696	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	187	ALA	0	0.061	0.028	38.882	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	188	GLY	0	-0.010	0.029	35.192	0.002	0.002	0.000	0.000	0.000	0.000
194	A	189	PHE	0	-0.030	-0.032	36.195	0.001	0.001	0.000	0.000	0.000	0.000
195	A	190	LEU	0	-0.029	-0.015	31.227	0.001	0.001	0.000	0.000	0.000	0.000
196	A	191	VAL	0	0.024	0.031	33.477	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	192	VAL	0	-0.020	-0.015	27.697	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	193	GLN	0	-0.100	-0.057	24.454	0.000	0.000	0.000	0.000	0.000	0.000
199	A	194	GLY	0	-0.004	-0.002	29.498	0.001	0.001	0.000	0.000	0.000	0.000
200	A	195	LYS	1	0.925	0.978	29.922	0.092	0.092	0.000	0.000	0.000	0.000
201	A	196	LEU	0	-0.006	0.001	33.619	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	197	TRP	0	-0.006	-0.006	28.374	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	198	VAL	0	0.015	0.004	34.161	0.002	0.002	0.000	0.000	0.000	0.000
204	A	199	PHE	0	-0.028	-0.006	32.306	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	200	TYR	0	-0.024	-0.004	31.069	0.001	0.001	0.000	0.000	0.000	0.000
206	A	201	GLY	0	0.031	0.014	36.308	0.004	0.004	0.000	0.000	0.000	0.000
207	A	202	PHE	0	-0.078	-0.029	39.539	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	203	ALA	0	0.017	-0.001	42.587	0.002	0.002	0.000	0.000	0.000	0.000
209	A	204	THR	0	-0.020	-0.022	44.437	0.001	0.001	0.000	0.000	0.000	0.000
210	A	205	ALA	0	-0.008	-0.010	46.847	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	206	ASN	0	-0.044	-0.025	47.625	0.004	0.004	0.000	0.000	0.000	0.000
212	A	207	ASP	-1	-0.741	-0.828	48.360	-0.044	-0.044	0.000	0.000	0.000	0.000
213	A	208	PRO	0	0.004	0.012	50.340	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	209	LYS	1	0.887	0.948	48.953	0.043	0.043	0.000	0.000	0.000	0.000
215	A	210	ILE	0	-0.045	0.000	45.746	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	211	PRO	0	0.036	0.037	48.090	0.002	0.002	0.000	0.000	0.000	0.000
217	A	212	THR	0	-0.002	-0.038	49.825	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	213	LEU	0	0.018	0.013	46.580	0.000	0.000	0.000	0.000	0.000	0.000
219	A	214	TYR	0	-0.043	-0.053	47.555	0.001	0.001	0.000	0.000	0.000	0.000
220	A	215	GLY	0	0.016	0.009	52.923	0.001	0.001	0.000	0.000	0.000	0.000
221	A	216	SER	0	-0.001	0.021	51.225	0.001	0.001	0.000	0.000	0.000	0.000
222	A	217	GLN	0	-0.031	-0.030	49.759	0.000	0.000	0.000	0.000	0.000	0.000
223	A	218	ASP	-1	-0.708	-0.806	47.509	-0.045	-0.045	0.000	0.000	0.000	0.000
224	A	219	TYR	0	-0.052	-0.022	41.503	0.001	0.001	0.000	0.000	0.000	0.000
225	A	220	GLH	0	-0.003	-0.021	39.186	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	221	SER	0	-0.017	-0.035	38.457	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	222	ASN	0	-0.028	-0.053	33.449	0.002	0.002	0.000	0.000	0.000	0.000
228	A	223	ARG	1	0.713	0.849	33.684	0.062	0.062	0.000	0.000	0.000	0.000
229	A	224	VAL	0	0.024	0.014	30.641	0.001	0.001	0.000	0.000	0.000	0.000
230	A	225	HIS	0	0.012	0.024	33.870	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	226	CYS	0	-0.023	-0.002	32.510	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	227	TYR	0	0.023	0.000	34.632	0.004	0.004	0.000	0.000	0.000	0.000
233	A	228	ASP	-1	-0.810	-0.921	34.997	-0.068	-0.068	0.000	0.000	0.000	0.000
234	A	229	PRO	0	0.064	0.030	36.688	0.004	0.004	0.000	0.000	0.000	0.000
235	A	230	ALA	0	-0.009	0.036	36.975	0.004	0.004	0.000	0.000	0.000	0.000
236	A	231	THR	0	-0.075	-0.058	37.410	0.003	0.003	0.000	0.000	0.000	0.000
237	A	232	GLN	0	-0.042	-0.022	40.140	0.003	0.003	0.000	0.000	0.000	0.000
238	A	233	LYS	1	0.919	0.970	38.653	0.050	0.050	0.000	0.000	0.000	0.000
239	A	234	TRP	0	0.037	0.006	38.299	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	235	THR	0	-0.052	-0.014	34.331	0.000	0.000	0.000	0.000	0.000	0.000
241	A	236	GLU	-1	-0.758	-0.854	34.913	-0.076	-0.076	0.000	0.000	0.000	0.000
242	A	237	VAL	0	-0.033	-0.016	29.153	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	238	GLU	-1	-0.897	-0.942	28.743	-0.108	-0.108	0.000	0.000	0.000	0.000
244	A	239	THR	0	-0.019	-0.025	26.762	-0.009	-0.009	0.000	0.000	0.000	0.000
245	A	240	THR	0	-0.009	-0.008	23.340	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	241	GLY	0	0.066	0.020	22.163	-0.008	-0.008	0.000	0.000	0.000	0.000
247	A	242	PHE	0	-0.009	-0.016	21.882	0.021	0.021	0.000	0.000	0.000	0.000
248	A	243	GLU	-1	-0.777	-0.860	21.395	-0.207	-0.207	0.000	0.000	0.000	0.000
249	A	244	LYS	1	0.871	0.942	24.426	0.121	0.121	0.000	0.000	0.000	0.000
250	A	245	PRO	0	0.003	0.047	26.815	0.007	0.007	0.000	0.000	0.000	0.000
251	A	246	SER	0	0.052	0.013	29.587	0.004	0.004	0.000	0.000	0.000	0.000
252	A	247	ARG	1	0.855	0.898	32.941	0.072	0.072	0.000	0.000	0.000	0.000
253	A	248	ARG	1	0.829	0.913	32.070	0.101	0.101	0.000	0.000	0.000	0.000
254	A	249	SER	0	0.026	0.009	36.988	0.000	0.000	0.000	0.000	0.000	0.000
255	A	250	CYS	0	-0.019	0.007	38.549	0.000	0.000	0.000	0.000	0.000	0.000
256	A	251	PHE	0	0.016	0.009	34.115	0.001	0.001	0.000	0.000	0.000	0.000
257	A	252	ALA	0	-0.009	-0.003	33.468	0.002	0.002	0.000	0.000	0.000	0.000
258	A	253	HIS	0	-0.015	-0.009	32.020	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	254	ALA	0	0.036	0.031	30.545	0.007	0.007	0.000	0.000	0.000	0.000
260	A	255	ALA	0	0.026	0.029	28.671	-0.008	-0.008	0.000	0.000	0.000	0.000
261	A	256	VAL	0	-0.050	-0.033	24.555	0.008	0.008	0.000	0.000	0.000	0.000
262	A	257	GLY	0	-0.019	-0.008	24.001	-0.013	-0.013	0.000	0.000	0.000	0.000
263	A	258	LYS	1	1.038	1.021	16.742	0.282	0.282	0.000	0.000	0.000	0.000
264	A	259	TYR	0	-0.050	-0.040	17.681	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	260	ILE	0	-0.014	0.015	24.295	0.015	0.015	0.000	0.000	0.000	0.000
266	A	261	ILE	0	-0.011	-0.001	24.633	-0.011	-0.011	0.000	0.000	0.000	0.000
267	A	262	ILE	0	0.019	-0.006	27.496	0.012	0.012	0.000	0.000	0.000	0.000
268	A	263	PHE	0	-0.010	-0.011	29.090	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	264	GLY	0	-0.002	0.026	31.554	0.006	0.006	0.000	0.000	0.000	0.000
270	A	265	GLY	0	0.012	-0.007	34.347	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	266	GLU	-1	-0.765	-0.813	37.141	-0.055	-0.055	0.000	0.000	0.000	0.000
272	A	267	ILE	0	-0.027	-0.027	35.221	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	268	GLU	-1	-0.908	-0.924	38.495	-0.060	-0.060	0.000	0.000	0.000	0.000
274	A	269	ARG	1	0.849	0.919	41.958	0.047	0.047	0.000	0.000	0.000	0.000
275	A	270	ASP	-1	-0.658	-0.819	45.298	-0.042	-0.042	0.000	0.000	0.000	0.000
276	A	271	PRO	0	0.010	0.010	47.938	0.001	0.001	0.000	0.000	0.000	0.000
277	A	272	GLU	-1	-0.905	-0.925	51.172	-0.033	-0.033	0.000	0.000	0.000	0.000
278	A	273	ALA	0	-0.025	-0.006	50.401	0.001	0.001	0.000	0.000	0.000	0.000
279	A	274	HIS	1	0.809	0.884	48.574	0.041	0.041	0.000	0.000	0.000	0.000
280	A	275	GLN	0	0.053	0.041	50.209	0.000	0.000	0.000	0.000	0.000	0.000
281	A	276	GLY	0	0.060	0.043	49.923	0.001	0.001	0.000	0.000	0.000	0.000
282	A	277	PRO	0	-0.019	-0.008	44.532	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	278	GLY	0	0.016	0.016	44.201	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	279	THR	0	-0.016	-0.028	39.333	0.001	0.001	0.000	0.000	0.000	0.000
285	A	280	LEU	0	-0.008	-0.003	39.136	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	281	SER	0	0.024	0.022	33.018	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	282	ARG	1	0.872	0.901	32.161	0.083	0.083	0.000	0.000	0.000	0.000
288	A	283	GLU	-1	-0.830	-0.897	28.635	-0.124	-0.124	0.000	0.000	0.000	0.000
289	A	284	GLY	0	0.009	0.010	27.537	0.007	0.007	0.000	0.000	0.000	0.000
290	A	285	PHE	0	-0.030	-0.016	25.270	-0.010	-0.010	0.000	0.000	0.000	0.000
291	A	286	ALA	0	0.012	-0.005	22.655	0.012	0.012	0.000	0.000	0.000	0.000
292	A	287	LEU	0	0.003	0.012	23.483	-0.012	-0.012	0.000	0.000	0.000	0.000
293	A	288	ASP	-1	-0.760	-0.880	18.927	-0.240	-0.240	0.000	0.000	0.000	0.000
294	A	289	THR	0	-0.056	-0.057	22.238	0.006	0.006	0.000	0.000	0.000	0.000
295	A	290	GLU	-1	-0.935	-0.966	20.639	-0.163	-0.163	0.000	0.000	0.000	0.000
296	A	291	THR	0	-0.038	-0.039	17.610	0.014	0.014	0.000	0.000	0.000	0.000
297	A	292	LEU	0	-0.027	-0.015	20.994	0.006	0.006	0.000	0.000	0.000	0.000
298	A	293	VAL	0	-0.011	0.003	19.226	0.009	0.009	0.000	0.000	0.000	0.000
299	A	294	TRP	0	0.006	-0.006	22.050	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	295	GLU	-1	-0.817	-0.875	17.091	-0.394	-0.394	0.000	0.000	0.000	0.000
301	A	296	ARG	1	0.781	0.879	21.560	0.168	0.168	0.000	0.000	0.000	0.000
302	A	297	TYR	0	-0.007	-0.008	21.085	-0.023	-0.023	0.000	0.000	0.000	0.000
303	A	298	GLU	-1	-0.861	-0.933	21.093	-0.162	-0.162	0.000	0.000	0.000	0.000
304	A	299	GLY	0	0.034	0.033	22.100	-0.012	-0.012	0.000	0.000	0.000	0.000
305	A	300	GLY	0	0.057	0.047	23.481	0.012	0.012	0.000	0.000	0.000	0.000
306	A	301	PRO	0	0.003	-0.004	24.449	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	302	ILE	0	-0.036	-0.006	27.729	0.006	0.006	0.000	0.000	0.000	0.000
308	A	303	LYS	1	0.916	0.960	26.224	0.097	0.097	0.000	0.000	0.000	0.000
309	A	304	PRO	0	0.014	0.042	30.679	0.007	0.007	0.000	0.000	0.000	0.000
310	A	305	SER	0	0.018	0.004	33.401	-0.005	-0.005	0.000	0.000	0.000	0.000
311	A	306	ASN	0	-0.029	-0.021	36.033	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	307	ARG	1	0.844	0.914	36.373	0.068	0.068	0.000	0.000	0.000	0.000
313	A	308	GLY	0	0.025	0.016	37.624	-0.005	-0.005	0.000	0.000	0.000	0.000
314	A	309	TRP	0	-0.004	-0.015	39.802	0.003	0.003	0.000	0.000	0.000	0.000
315	A	310	VAL	0	-0.014	0.006	37.053	0.003	0.003	0.000	0.000	0.000	0.000
316	A	311	ALA	0	0.055	0.050	40.418	0.000	0.000	0.000	0.000	0.000	0.000
317	A	312	SER	0	-0.025	-0.034	34.993	-0.004	-0.004	0.000	0.000	0.000	0.000
318	A	313	THR	0	0.009	0.006	35.305	0.002	0.002	0.000	0.000	0.000	0.000
319	A	314	THR	0	0.034	0.015	30.101	-0.006	-0.006	0.000	0.000	0.000	0.000
320	A	315	THR	0	-0.006	0.005	31.763	0.006	0.006	0.000	0.000	0.000	0.000
321	A	316	THR	0	0.009	-0.006	29.321	-0.009	-0.009	0.000	0.000	0.000	0.000
322	A	317	ILE	0	0.020	0.026	30.368	0.007	0.007	0.000	0.000	0.000	0.000
323	A	318	ASN	0	-0.014	-0.004	29.808	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	319	GLY	0	0.001	0.000	28.246	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	320	LYS	1	0.888	0.970	22.504	0.094	0.094	0.000	0.000	0.000	0.000
326	A	321	LYS	1	0.992	1.001	25.398	0.107	0.107	0.000	0.000	0.000	0.000
327	A	322	GLY	0	0.051	0.007	26.257	-0.010	-0.010	0.000	0.000	0.000	0.000
328	A	323	LEU	0	-0.042	0.004	28.077	0.006	0.006	0.000	0.000	0.000	0.000
329	A	324	LEU	0	-0.022	-0.008	30.436	0.000	0.000	0.000	0.000	0.000	0.000
330	A	325	VAL	0	0.001	-0.014	33.169	0.000	0.000	0.000	0.000	0.000	0.000
331	A	326	HIS	0	0.016	-0.001	35.882	0.000	0.000	0.000	0.000	0.000	0.000
332	A	327	GLY	0	0.062	0.047	39.560	0.000	0.000	0.000	0.000	0.000	0.000
333	A	328	GLY	0	-0.020	-0.026	40.771	-0.004	-0.004	0.000	0.000	0.000	0.000
334	A	329	LYS	1	0.790	0.894	42.686	0.049	0.049	0.000	0.000	0.000	0.000
335	A	330	LEU	0	-0.007	-0.009	40.484	-0.004	-0.004	0.000	0.000	0.000	0.000
336	A	331	MET	0	0.029	0.004	40.785	0.001	0.001	0.000	0.000	0.000	0.000
337	A	332	THR	0	-0.022	-0.011	43.456	0.001	0.001	0.000	0.000	0.000	0.000
338	A	333	ASN	0	0.023	0.025	46.009	0.001	0.001	0.000	0.000	0.000	0.000
339	A	334	GLU	-1	-0.819	-0.846	46.963	-0.034	-0.034	0.000	0.000	0.000	0.000
340	A	335	ARG	1	0.801	0.876	45.998	0.038	0.038	0.000	0.000	0.000	0.000
341	A	336	THR	0	0.020	0.035	41.242	0.002	0.002	0.000	0.000	0.000	0.000
342	A	337	ASP	-1	-0.833	-0.892	44.381	-0.041	-0.041	0.000	0.000	0.000	0.000
343	A	338	GLU	-1	-0.816	-0.886	38.943	-0.055	-0.055	0.000	0.000	0.000	0.000
344	A	339	MET	0	0.010	0.006	37.112	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	340	TYR	0	-0.047	-0.010	32.889	0.001	0.001	0.000	0.000	0.000	0.000
346	A	341	PHE	0	0.009	0.000	29.080	0.000	0.000	0.000	0.000	0.000	0.000
347	A	342	PHE	0	0.006	0.009	22.459	0.000	0.000	0.000	0.000	0.000	0.000
348	A	343	ALA	0	0.015	0.008	26.175	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	344	VAL	0	0.020	0.004	21.171	-0.009	-0.009	0.000	0.000	0.000	0.000
350	A	345	ASN	0	-0.020	-0.026	18.940	0.028	0.028	0.000	0.000	0.000	0.000
351	A	346	SER	0	0.014	0.023	15.989	0.004	0.004	0.000	0.000	0.000	0.000
352	A	347	SER	0	-0.016	-0.016	16.056	0.010	0.010	0.000	0.000	0.000	0.000
353	A	348	THR	-1	-0.878	-0.919	17.747	-0.186	-0.186	0.000	0.000	0.000	0.000
354	A	1349	ACT	-1	-0.732	-0.815	45.742	-0.048	-0.048	0.000	0.000	0.000	0.000
355	A	1350	NA+	1	0.616	0.925	40.633	0.034	0.034	0.000	0.000	0.000	0.000
356	A	2001	HOH	0	-0.035	-0.030	10.399	0.049	0.049	0.000	0.000	0.000	0.000
357	A	2002	HOH	0	-0.042	-0.020	13.663	0.013	0.013	0.000	0.000	0.000	0.000
358	A	2004	HOH	0	0.036	0.043	8.231	0.059	0.059	0.000	0.000	0.000	0.000
359	A	2006	HOH	0	-0.040	-0.029	10.354	0.033	0.033	0.000	0.000	0.000	0.000
360	A	2008	HOH	0	-0.009	-0.032	9.088	0.028	0.028	0.000	0.000	0.000	0.000
361	A	2010	HOH	0	-0.047	-0.040	18.404	0.001	0.001	0.000	0.000	0.000	0.000
362	A	2011	HOH	0	-0.043	-0.052	13.074	-0.009	-0.009	0.000	0.000	0.000	0.000
363	A	2012	HOH	0	-0.080	-0.069	15.507	0.006	0.006	0.000	0.000	0.000	0.000
364	A	2014	HOH	0	0.015	-0.007	19.257	0.005	0.005	0.000	0.000	0.000	0.000
365	A	2015	HOH	0	0.003	-0.008	19.740	-0.011	-0.011	0.000	0.000	0.000	0.000
366	A	2016	HOH	0	-0.031	-0.016	24.271	0.001	0.001	0.000	0.000	0.000	0.000
367	A	2017	HOH	0	-0.003	-0.012	26.668	0.002	0.002	0.000	0.000	0.000	0.000
368	A	2018	HOH	0	-0.004	0.006	26.110	0.004	0.004	0.000	0.000	0.000	0.000
369	A	2020	HOH	0	0.034	0.024	31.835	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	2024	HOH	0	0.018	0.012	39.027	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	2025	HOH	0	0.009	0.004	35.429	0.000	0.000	0.000	0.000	0.000	0.000
372	A	2026	HOH	0	0.004	0.005	37.092	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	2030	HOH	0	0.037	0.020	41.528	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	2031	HOH	0	0.011	-0.007	43.846	0.000	0.000	0.000	0.000	0.000	0.000
375	A	2036	HOH	0	0.029	0.028	51.417	0.000	0.000	0.000	0.000	0.000	0.000
376	A	2037	HOH	0	-0.007	-0.014	52.894	0.001	0.001	0.000	0.000	0.000	0.000
377	A	2038	HOH	0	0.002	-0.014	53.812	0.000	0.000	0.000	0.000	0.000	0.000
378	A	2039	HOH	0	-0.054	-0.045	50.701	0.000	0.000	0.000	0.000	0.000	0.000
379	A	2040	HOH	0	0.027	0.030	55.717	0.000	0.000	0.000	0.000	0.000	0.000
380	A	2042	HOH	0	-0.006	0.003	53.328	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	2043	HOH	0	0.015	0.016	45.778	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	2044	HOH	0	-0.038	-0.022	48.120	0.001	0.001	0.000	0.000	0.000	0.000
383	A	2046	HOH	0	-0.055	-0.057	51.384	0.001	0.001	0.000	0.000	0.000	0.000
384	A	2047	HOH	0	-0.038	-0.060	45.014	0.000	0.000	0.000	0.000	0.000	0.000
385	A	2048	HOH	0	-0.011	-0.015	45.398	0.000	0.000	0.000	0.000	0.000	0.000
386	A	2049	HOH	0	-0.055	-0.033	43.050	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	2051	HOH	0	-0.030	-0.030	41.484	0.000	0.000	0.000	0.000	0.000	0.000
388	A	2052	HOH	0	0.061	0.040	39.650	0.002	0.002	0.000	0.000	0.000	0.000
389	A	2053	HOH	0	-0.006	-0.018	38.997	0.000	0.000	0.000	0.000	0.000	0.000
390	A	2055	HOH	0	0.004	0.006	37.181	0.001	0.001	0.000	0.000	0.000	0.000
391	A	2056	HOH	0	0.002	0.003	38.059	0.001	0.001	0.000	0.000	0.000	0.000
392	A	2058	HOH	0	-0.015	-0.007	43.208	0.000	0.000	0.000	0.000	0.000	0.000
393	A	2060	HOH	0	0.018	0.021	37.740	0.001	0.001	0.000	0.000	0.000	0.000
394	A	2061	HOH	0	0.010	-0.027	42.110	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	2062	HOH	0	-0.045	-0.027	34.941	0.000	0.000	0.000	0.000	0.000	0.000
396	A	2063	HOH	0	0.066	0.026	42.806	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	2067	HOH	0	-0.011	-0.012	52.054	0.000	0.000	0.000	0.000	0.000	0.000
398	A	2069	HOH	0	0.000	0.008	52.563	0.000	0.000	0.000	0.000	0.000	0.000
399	A	2071	HOH	0	0.003	0.007	51.184	0.000	0.000	0.000	0.000	0.000	0.000
400	A	2072	HOH	0	-0.015	-0.008	47.507	0.000	0.000	0.000	0.000	0.000	0.000
401	A	2073	HOH	0	-0.016	-0.015	50.348	0.000	0.000	0.000	0.000	0.000	0.000
402	A	2074	HOH	0	-0.056	-0.045	55.878	0.000	0.000	0.000	0.000	0.000	0.000
403	A	2076	HOH	0	-0.007	-0.004	50.319	0.000	0.000	0.000	0.000	0.000	0.000
404	A	2077	HOH	0	-0.017	-0.006	50.341	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	2078	HOH	0	-0.001	0.003	51.523	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	2079	HOH	0	0.030	0.015	56.468	0.000	0.000	0.000	0.000	0.000	0.000
407	A	2081	HOH	0	0.022	0.019	56.052	0.000	0.000	0.000	0.000	0.000	0.000
408	A	2085	HOH	0	0.047	0.021	58.097	0.000	0.000	0.000	0.000	0.000	0.000
409	A	2087	HOH	0	-0.004	-0.005	53.204	0.000	0.000	0.000	0.000	0.000	0.000
410	A	2088	HOH	0	-0.006	-0.020	54.593	0.000	0.000	0.000	0.000	0.000	0.000
411	A	2089	HOH	0	0.001	-0.015	57.321	0.000	0.000	0.000	0.000	0.000	0.000
412	A	2090	HOH	0	-0.028	-0.015	55.140	0.000	0.000	0.000	0.000	0.000	0.000
413	A	2092	HOH	0	0.022	0.028	59.480	0.000	0.000	0.000	0.000	0.000	0.000
414	A	2095	HOH	0	-0.003	-0.022	56.622	0.000	0.000	0.000	0.000	0.000	0.000
415	A	2096	HOH	0	-0.008	0.008	57.745	0.000	0.000	0.000	0.000	0.000	0.000
416	A	2097	HOH	0	-0.036	-0.025	57.168	0.000	0.000	0.000	0.000	0.000	0.000
417	A	2098	HOH	0	0.016	0.007	54.627	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	2099	HOH	0	0.007	0.015	46.586	0.001	0.001	0.000	0.000	0.000	0.000
419	A	2100	HOH	0	0.037	0.024	42.922	0.000	0.000	0.000	0.000	0.000	0.000
420	A	2101	HOH	0	-0.049	-0.027	46.243	0.001	0.001	0.000	0.000	0.000	0.000
421	A	2102	HOH	0	-0.031	-0.028	35.562	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	2103	HOH	0	0.014	0.024	40.728	0.000	0.000	0.000	0.000	0.000	0.000
423	A	2105	HOH	0	-0.025	-0.035	45.028	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	2106	HOH	0	-0.092	-0.062	42.760	0.001	0.001	0.000	0.000	0.000	0.000
425	A	2107	HOH	0	-0.022	-0.027	47.704	0.001	0.001	0.000	0.000	0.000	0.000
426	A	2108	HOH	0	0.010	0.019	50.176	0.001	0.001	0.000	0.000	0.000	0.000
427	A	2109	HOH	0	-0.007	-0.011	55.569	0.000	0.000	0.000	0.000	0.000	0.000
428	A	2110	HOH	0	-0.044	-0.040	52.413	0.000	0.000	0.000	0.000	0.000	0.000
429	A	2111	HOH	0	0.009	0.013	57.822	0.000	0.000	0.000	0.000	0.000	0.000
430	A	2112	HOH	0	-0.035	-0.021	61.057	0.000	0.000	0.000	0.000	0.000	0.000
431	A	2113	HOH	0	0.029	0.021	62.591	0.000	0.000	0.000	0.000	0.000	0.000
432	A	2114	HOH	0	-0.029	-0.018	62.441	0.000	0.000	0.000	0.000	0.000	0.000
433	A	2115	HOH	0	0.004	0.007	62.596	0.000	0.000	0.000	0.000	0.000	0.000
434	A	2116	HOH	0	-0.020	-0.019	60.741	0.000	0.000	0.000	0.000	0.000	0.000
435	A	2117	HOH	0	-0.025	-0.012	63.380	0.000	0.000	0.000	0.000	0.000	0.000
436	A	2118	HOH	0	-0.056	-0.049	60.674	0.000	0.000	0.000	0.000	0.000	0.000
437	A	2120	HOH	0	-0.020	-0.017	61.227	0.000	0.000	0.000	0.000	0.000	0.000
438	A	2121	HOH	0	-0.015	-0.003	57.626	0.000	0.000	0.000	0.000	0.000	0.000
439	A	2124	HOH	0	-0.017	-0.032	59.014	0.000	0.000	0.000	0.000	0.000	0.000
440	A	2127	HOH	0	0.051	0.031	60.080	0.000	0.000	0.000	0.000	0.000	0.000
441	A	2128	HOH	0	-0.015	-0.007	45.335	0.000	0.000	0.000	0.000	0.000	0.000
442	A	2131	HOH	0	0.025	-0.002	37.812	0.002	0.002	0.000	0.000	0.000	0.000
443	A	2133	HOH	0	0.005	0.006	36.985	0.000	0.000	0.000	0.000	0.000	0.000
444	A	2134	HOH	0	-0.022	-0.015	37.936	0.002	0.002	0.000	0.000	0.000	0.000
445	A	2135	HOH	0	-0.001	-0.006	36.461	0.002	0.002	0.000	0.000	0.000	0.000
446	A	2137	HOH	0	-0.005	-0.016	39.022	0.001	0.001	0.000	0.000	0.000	0.000
447	A	2138	HOH	0	-0.026	-0.023	38.870	0.000	0.000	0.000	0.000	0.000	0.000
448	A	2140	HOH	0	0.019	0.016	45.747	0.001	0.001	0.000	0.000	0.000	0.000
449	A	2141	HOH	0	0.007	0.008	38.563	0.001	0.001	0.000	0.000	0.000	0.000
450	A	2142	HOH	0	-0.026	-0.045	39.779	0.000	0.000	0.000	0.000	0.000	0.000
451	A	2143	HOH	0	0.030	0.019	46.146	0.000	0.000	0.000	0.000	0.000	0.000
452	A	2144	HOH	0	-0.041	-0.041	48.767	0.000	0.000	0.000	0.000	0.000	0.000
453	A	2145	HOH	0	0.042	0.020	49.839	0.000	0.000	0.000	0.000	0.000	0.000
454	A	2146	HOH	0	-0.004	-0.007	55.230	0.000	0.000	0.000	0.000	0.000	0.000
455	A	2148	HOH	0	0.013	-0.006	52.070	0.000	0.000	0.000	0.000	0.000	0.000
456	A	2152	HOH	0	-0.031	-0.017	59.585	0.000	0.000	0.000	0.000	0.000	0.000
457	A	2153	HOH	0	-0.021	-0.016	62.380	0.000	0.000	0.000	0.000	0.000	0.000
458	A	2155	HOH	0	-0.027	-0.017	63.232	0.000	0.000	0.000	0.000	0.000	0.000
459	A	2156	HOH	0	-0.036	-0.025	64.307	0.000	0.000	0.000	0.000	0.000	0.000
460	A	2157	HOH	0	0.022	0.016	64.220	0.000	0.000	0.000	0.000	0.000	0.000
461	A	2159	HOH	0	0.038	0.024	59.835	0.000	0.000	0.000	0.000	0.000	0.000
462	A	2160	HOH	0	-0.009	0.000	57.966	0.000	0.000	0.000	0.000	0.000	0.000
463	A	2161	HOH	0	-0.040	-0.020	53.402	0.000	0.000	0.000	0.000	0.000	0.000
464	A	2162	HOH	0	0.002	-0.013	51.932	0.001	0.001	0.000	0.000	0.000	0.000
465	A	2163	HOH	0	-0.057	-0.037	51.702	0.000	0.000	0.000	0.000	0.000	0.000
466	A	2164	HOH	0	-0.001	-0.009	45.651	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	2166	HOH	0	-0.066	-0.046	54.080	0.000	0.000	0.000	0.000	0.000	0.000
468	A	2167	HOH	0	-0.027	-0.022	57.131	0.000	0.000	0.000	0.000	0.000	0.000
469	A	2168	HOH	0	-0.033	-0.021	56.369	0.000	0.000	0.000	0.000	0.000	0.000
470	A	2169	HOH	0	-0.051	-0.043	50.817	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	2172	HOH	0	-0.035	-0.025	58.596	0.000	0.000	0.000	0.000	0.000	0.000
472	A	2173	HOH	0	0.004	-0.003	54.285	0.000	0.000	0.000	0.000	0.000	0.000
473	A	2174	HOH	0	0.003	0.013	55.838	0.000	0.000	0.000	0.000	0.000	0.000
474	A	2176	HOH	0	-0.059	-0.048	56.622	0.000	0.000	0.000	0.000	0.000	0.000
475	A	2177	HOH	0	0.011	0.005	59.825	0.000	0.000	0.000	0.000	0.000	0.000
476	A	2178	HOH	0	-0.023	-0.026	56.711	0.000	0.000	0.000	0.000	0.000	0.000
477	A	2179	HOH	0	0.011	0.004	59.146	0.000	0.000	0.000	0.000	0.000	0.000
478	A	2180	HOH	0	0.036	0.021	63.584	0.000	0.000	0.000	0.000	0.000	0.000
479	A	2181	HOH	0	-0.076	-0.059	60.917	0.000	0.000	0.000	0.000	0.000	0.000
480	A	2182	HOH	0	-0.003	-0.012	58.780	0.000	0.000	0.000	0.000	0.000	0.000
481	A	2183	HOH	0	-0.040	-0.029	57.470	0.000	0.000	0.000	0.000	0.000	0.000
482	A	2184	HOH	0	-0.026	-0.023	55.319	0.000	0.000	0.000	0.000	0.000	0.000
483	A	2185	HOH	0	0.000	0.016	58.818	0.000	0.000	0.000	0.000	0.000	0.000
484	A	2186	HOH	0	0.004	-0.002	61.128	0.000	0.000	0.000	0.000	0.000	0.000
485	A	2187	HOH	0	-0.004	-0.018	56.605	0.000	0.000	0.000	0.000	0.000	0.000
486	A	2188	HOH	0	0.017	0.025	63.942	0.000	0.000	0.000	0.000	0.000	0.000
487	A	2189	HOH	0	-0.036	-0.032	59.072	0.000	0.000	0.000	0.000	0.000	0.000
488	A	2190	HOH	0	0.008	0.012	58.162	0.001	0.001	0.000	0.000	0.000	0.000
489	A	2191	HOH	0	-0.022	-0.024	54.473	0.000	0.000	0.000	0.000	0.000	0.000
490	A	2192	HOH	0	-0.035	-0.021	56.389	0.000	0.000	0.000	0.000	0.000	0.000
491	A	2193	HOH	0	-0.035	-0.042	55.697	0.000	0.000	0.000	0.000	0.000	0.000
492	A	2194	HOH	0	-0.069	-0.080	50.945	-0.001	-0.001	0.000	0.000	0.000	0.000
493	A	2195	HOH	0	-0.005	-0.003	54.356	0.001	0.001	0.000	0.000	0.000	0.000
494	A	2196	HOH	0	0.001	0.002	51.631	-0.001	-0.001	0.000	0.000	0.000	0.000
495	A	2197	HOH	0	-0.005	-0.003	42.429	-0.001	-0.001	0.000	0.000	0.000	0.000
496	A	2198	HOH	0	0.028	0.040	35.832	0.000	0.000	0.000	0.000	0.000	0.000
497	A	2199	HOH	0	-0.002	-0.010	33.248	0.000	0.000	0.000	0.000	0.000	0.000
498	A	2200	HOH	0	0.045	0.026	37.638	0.000	0.000	0.000	0.000	0.000	0.000
499	A	2201	HOH	0	-0.005	-0.010	35.460	-0.002	-0.002	0.000	0.000	0.000	0.000
500	A	2202	HOH	0	-0.027	-0.015	39.395	0.001	0.001	0.000	0.000	0.000	0.000
501	A	2203	HOH	0	-0.029	-0.022	36.628	-0.002	-0.002	0.000	0.000	0.000	0.000
502	A	2205	HOH	0	-0.035	-0.023	40.792	0.000	0.000	0.000	0.000	0.000	0.000
503	A	2207	HOH	0	-0.023	-0.016	45.822	0.001	0.001	0.000	0.000	0.000	0.000
504	A	2209	HOH	0	0.029	0.025	43.846	0.000	0.000	0.000	0.000	0.000	0.000
505	A	2210	HOH	0	-0.021	-0.015	46.151	0.001	0.001	0.000	0.000	0.000	0.000
506	A	2213	HOH	0	-0.078	-0.083	60.254	0.000	0.000	0.000	0.000	0.000	0.000
507	A	2214	HOH	0	-0.025	-0.022	61.385	0.000	0.000	0.000	0.000	0.000	0.000
508	A	2216	HOH	0	-0.031	-0.034	62.912	0.000	0.000	0.000	0.000	0.000	0.000
509	A	2217	HOH	0	-0.036	-0.024	70.191	0.000	0.000	0.000	0.000	0.000	0.000
510	A	2219	HOH	0	0.065	0.051	51.645	-0.001	-0.001	0.000	0.000	0.000	0.000
511	A	2220	HOH	0	0.039	0.029	49.649	-0.001	-0.001	0.000	0.000	0.000	0.000
512	A	2221	HOH	0	-0.027	-0.034	42.585	0.000	0.000	0.000	0.000	0.000	0.000
513	A	2222	HOH	0	0.010	0.009	46.408	0.001	0.001	0.000	0.000	0.000	0.000
514	A	2225	HOH	0	-0.001	-0.001	45.014	0.000	0.000	0.000	0.000	0.000	0.000
515	A	2226	HOH	0	-0.023	-0.019	52.534	0.001	0.001	0.000	0.000	0.000	0.000
516	A	2227	HOH	0	-0.020	-0.019	48.091	0.000	0.000	0.000	0.000	0.000	0.000
517	A	2228	HOH	0	-0.024	-0.006	51.418	0.000	0.000	0.000	0.000	0.000	0.000
518	A	2229	HOH	0	0.006	0.006	54.288	0.000	0.000	0.000	0.000	0.000	0.000
519	A	2230	HOH	0	-0.042	-0.030	55.410	0.000	0.000	0.000	0.000	0.000	0.000
520	A	2232	HOH	0	0.027	0.017	55.436	0.000	0.000	0.000	0.000	0.000	0.000
521	A	2233	HOH	0	0.025	0.019	52.329	0.000	0.000	0.000	0.000	0.000	0.000
522	A	2235	HOH	0	-0.035	-0.027	47.370	0.000	0.000	0.000	0.000	0.000	0.000
523	A	2236	HOH	0	-0.047	-0.065	45.587	0.000	0.000	0.000	0.000	0.000	0.000
524	A	2239	HOH	0	0.035	0.025	40.323	-0.001	-0.001	0.000	0.000	0.000	0.000
525	A	2240	HOH	0	0.004	-0.001	39.189	0.001	0.001	0.000	0.000	0.000	0.000
526	A	2241	HOH	0	0.017	0.013	38.297	-0.001	-0.001	0.000	0.000	0.000	0.000
527	A	2242	HOH	0	0.005	0.005	46.704	0.000	0.000	0.000	0.000	0.000	0.000
528	A	2243	HOH	0	-0.021	-0.038	36.476	0.001	0.001	0.000	0.000	0.000	0.000
529	A	2244	HOH	0	-0.015	-0.012	37.013	0.001	0.001	0.000	0.000	0.000	0.000
530	A	2246	HOH	0	-0.001	-0.012	28.489	0.002	0.002	0.000	0.000	0.000	0.000
531	A	2247	HOH	0	0.027	0.018	32.308	-0.002	-0.002	0.000	0.000	0.000	0.000
532	A	2248	HOH	0	-0.012	-0.011	27.681	0.003	0.003	0.000	0.000	0.000	0.000
533	A	2249	HOH	0	0.022	0.010	25.767	0.005	0.005	0.000	0.000	0.000	0.000
534	A	2250	HOH	0	0.030	0.024	49.869	-0.001	-0.001	0.000	0.000	0.000	0.000
535	A	2251	HOH	0	-0.015	-0.018	52.069	0.000	0.000	0.000	0.000	0.000	0.000
536	A	2252	HOH	0	0.017	0.002	45.014	0.001	0.001	0.000	0.000	0.000	0.000
537	A	2253	HOH	0	-0.080	-0.098	46.251	-0.001	-0.001	0.000	0.000	0.000	0.000
538	A	2255	HOH	0	-0.033	-0.022	47.470	-0.001	-0.001	0.000	0.000	0.000	0.000
539	A	2256	HOH	0	0.000	-0.002	54.228	0.000	0.000	0.000	0.000	0.000	0.000
540	A	2257	HOH	0	0.031	0.038	56.847	-0.001	-0.001	0.000	0.000	0.000	0.000
541	A	2259	HOH	0	0.005	0.013	45.284	0.001	0.001	0.000	0.000	0.000	0.000
542	A	2260	HOH	0	-0.020	-0.017	47.483	0.001	0.001	0.000	0.000	0.000	0.000
543	A	2261	HOH	0	-0.024	-0.020	52.996	0.001	0.001	0.000	0.000	0.000	0.000
544	A	2262	HOH	0	-0.004	0.001	53.668	0.000	0.000	0.000	0.000	0.000	0.000
545	A	2263	HOH	0	-0.041	-0.037	46.323	0.000	0.000	0.000	0.000	0.000	0.000
546	A	2264	HOH	0	-0.029	-0.018	51.393	0.001	0.001	0.000	0.000	0.000	0.000
547	A	2265	HOH	0	-0.042	-0.038	51.516	0.000	0.000	0.000	0.000	0.000	0.000
548	A	2266	HOH	0	-0.019	-0.019	49.494	0.000	0.000	0.000	0.000	0.000	0.000
549	A	2267	HOH	0	0.018	0.016	41.568	-0.001	-0.001	0.000	0.000	0.000	0.000
550	A	2268	HOH	0	0.015	0.005	32.867	-0.003	-0.003	0.000	0.000	0.000	0.000
551	A	2269	HOH	0	0.003	0.005	38.313	0.001	0.001	0.000	0.000	0.000	0.000
552	A	2271	HOH	0	0.002	0.010	32.146	0.003	0.003	0.000	0.000	0.000	0.000
553	A	2272	HOH	0	-0.017	-0.017	33.316	-0.001	-0.001	0.000	0.000	0.000	0.000
554	A	2274	HOH	0	-0.009	-0.019	42.983	-0.001	-0.001	0.000	0.000	0.000	0.000
555	A	2275	HOH	0	-0.007	-0.015	42.140	0.000	0.000	0.000	0.000	0.000	0.000
556	A	2276	HOH	0	0.041	0.030	35.916	0.002	0.002	0.000	0.000	0.000	0.000
557	A	2278	HOH	0	-0.029	-0.030	38.742	0.000	0.000	0.000	0.000	0.000	0.000
558	A	2281	HOH	0	-0.005	0.014	31.088	-0.004	-0.004	0.000	0.000	0.000	0.000
559	A	2282	HOH	0	0.039	0.024	24.404	-0.003	-0.003	0.000	0.000	0.000	0.000
560	A	2283	HOH	0	0.002	0.004	26.749	0.005	0.005	0.000	0.000	0.000	0.000
561	A	2284	HOH	0	0.020	0.001	20.564	0.004	0.004	0.000	0.000	0.000	0.000
562	A	2285	HOH	0	0.007	0.011	19.334	0.013	0.013	0.000	0.000	0.000	0.000
563	A	2286	HOH	0	0.037	0.044	26.325	-0.001	-0.001	0.000	0.000	0.000	0.000
564	A	2287	HOH	0	0.000	-0.006	22.797	0.005	0.005	0.000	0.000	0.000	0.000
565	A	2288	HOH	0	-0.041	-0.031	27.580	0.001	0.001	0.000	0.000	0.000	0.000
566	A	2289	HOH	0	-0.059	-0.042	28.586	0.004	0.004	0.000	0.000	0.000	0.000
567	A	2290	HOH	0	0.026	0.016	30.986	-0.001	-0.001	0.000	0.000	0.000	0.000
568	A	2292	HOH	0	-0.060	-0.044	36.957	-0.001	-0.001	0.000	0.000	0.000	0.000
569	A	2293	HOH	0	0.031	0.024	33.918	-0.002	-0.002	0.000	0.000	0.000	0.000
570	A	2296	HOH	0	0.028	0.019	35.635	0.001	0.001	0.000	0.000	0.000	0.000
571	A	2297	HOH	0	-0.015	-0.009	31.208	-0.002	-0.002	0.000	0.000	0.000	0.000
572	A	2298	HOH	0	-0.011	-0.005	30.423	0.001	0.001	0.000	0.000	0.000	0.000
573	A	2299	HOH	0	-0.011	-0.009	39.332	0.001	0.001	0.000	0.000	0.000	0.000
574	A	2300	HOH	0	0.000	0.012	38.107	-0.001	-0.001	0.000	0.000	0.000	0.000
575	A	2302	HOH	0	-0.029	-0.032	34.738	0.000	0.000	0.000	0.000	0.000	0.000
576	A	2303	HOH	0	0.017	0.012	32.995	-0.001	-0.001	0.000	0.000	0.000	0.000
577	A	2304	HOH	0	0.049	0.027	27.882	-0.003	-0.003	0.000	0.000	0.000	0.000
578	A	2305	HOH	0	0.004	0.036	16.790	0.002	0.002	0.000	0.000	0.000	0.000
579	A	2306	HOH	0	0.001	0.007	44.547	0.001	0.001	0.000	0.000	0.000	0.000
580	A	2307	HOH	0	-0.010	-0.017	44.012	0.000	0.000	0.000	0.000	0.000	0.000
581	A	2308	HOH	0	0.000	0.001	46.030	0.000	0.000	0.000	0.000	0.000	0.000
582	A	2309	HOH	0	0.021	0.005	40.456	0.001	0.001	0.000	0.000	0.000	0.000
583	A	2310	HOH	0	-0.004	-0.004	42.745	0.000	0.000	0.000	0.000	0.000	0.000
584	A	2311	HOH	0	0.008	0.003	50.128	0.000	0.000	0.000	0.000	0.000	0.000
585	A	2312	HOH	0	-0.004	-0.008	47.863	0.000	0.000	0.000	0.000	0.000	0.000
586	A	2314	HOH	0	-0.020	-0.019	48.983	0.000	0.000	0.000	0.000	0.000	0.000
587	A	2315	HOH	0	-0.086	-0.074	51.661	0.000	0.000	0.000	0.000	0.000	0.000
588	A	2316	HOH	0	-0.039	-0.025	54.305	0.000	0.000	0.000	0.000	0.000	0.000
589	A	2317	HOH	0	0.014	-0.001	49.020	0.000	0.000	0.000	0.000	0.000	0.000
590	A	2318	HOH	0	-0.042	-0.047	49.347	0.000	0.000	0.000	0.000	0.000	0.000
591	A	2320	HOH	0	-0.001	-0.008	46.671	0.001	0.001	0.000	0.000	0.000	0.000
592	A	2321	HOH	0	-0.055	-0.033	57.354	0.000	0.000	0.000	0.000	0.000	0.000
593	A	2322	HOH	0	-0.017	-0.016	56.612	0.000	0.000	0.000	0.000	0.000	0.000
594	A	2323	HOH	0	-0.003	-0.010	56.466	0.000	0.000	0.000	0.000	0.000	0.000
595	A	2324	HOH	0	-0.022	-0.014	45.977	0.000	0.000	0.000	0.000	0.000	0.000
596	A	2325	HOH	0	-0.047	-0.029	45.856	0.000	0.000	0.000	0.000	0.000	0.000
597	A	2326	HOH	0	-0.014	-0.022	30.844	-0.002	-0.002	0.000	0.000	0.000	0.000
598	A	2327	HOH	0	0.009	0.009	29.851	0.003	0.003	0.000	0.000	0.000	0.000
599	A	2328	HOH	0	-0.007	-0.002	33.916	0.000	0.000	0.000	0.000	0.000	0.000
600	A	2330	HOH	0	0.010	0.005	25.678	0.006	0.006	0.000	0.000	0.000	0.000
601	A	2332	HOH	0	0.033	0.027	16.925	0.009	0.009	0.000	0.000	0.000	0.000
602	A	2333	HOH	0	-0.026	-0.043	24.975	0.004	0.004	0.000	0.000	0.000	0.000
603	A	2334	HOH	0	-0.024	-0.023	24.498	0.005	0.005	0.000	0.000	0.000	0.000
604	A	2335	HOH	0	-0.035	-0.019	18.638	-0.013	-0.013	0.000	0.000	0.000	0.000
605	A	2336	HOH	0	-0.018	-0.041	26.411	-0.004	-0.004	0.000	0.000	0.000	0.000
606	A	2339	HOH	0	0.023	0.019	32.228	-0.001	-0.001	0.000	0.000	0.000	0.000
607	A	2341	HOH	0	0.012	0.003	36.368	-0.001	-0.001	0.000	0.000	0.000	0.000
608	A	2342	HOH	0	0.002	0.001	40.069	-0.001	-0.001	0.000	0.000	0.000	0.000
609	A	2343	HOH	0	0.038	0.021	40.072	0.000	0.000	0.000	0.000	0.000	0.000
610	A	2344	HOH	0	-0.049	-0.041	38.696	0.001	0.001	0.000	0.000	0.000	0.000
611	A	2345	HOH	0	-0.027	-0.011	38.696	-0.002	-0.002	0.000	0.000	0.000	0.000
612	A	2347	HOH	0	-0.002	-0.005	35.172	-0.001	-0.001	0.000	0.000	0.000	0.000
613	A	2348	HOH	0	0.007	-0.016	28.290	0.001	0.001	0.000	0.000	0.000	0.000
614	A	2349	HOH	0	0.000	-0.007	23.191	0.005	0.005	0.000	0.000	0.000	0.000
615	A	2350	HOH	0	-0.069	-0.061	50.218	0.000	0.000	0.000	0.000	0.000	0.000
616	A	2351	HOH	0	-0.040	-0.031	49.471	0.000	0.000	0.000	0.000	0.000	0.000
617	A	2352	HOH	0	0.033	0.036	45.749	-0.001	-0.001	0.000	0.000	0.000	0.000
618	A	2355	HOH	0	-0.025	-0.007	48.538	0.000	0.000	0.000	0.000	0.000	0.000
619	A	2356	HOH	0	-0.077	-0.062	49.726	0.000	0.000	0.000	0.000	0.000	0.000
620	A	2357	HOH	0	-0.034	-0.032	44.979	0.000	0.000	0.000	0.000	0.000	0.000
621	A	2358	HOH	0	0.005	0.000	43.285	0.000	0.000	0.000	0.000	0.000	0.000
622	A	2359	HOH	0	0.010	0.000	45.500	-0.001	-0.001	0.000	0.000	0.000	0.000
623	A	2360	HOH	0	0.008	0.004	39.505	-0.001	-0.001	0.000	0.000	0.000	0.000
624	A	2361	HOH	0	-0.011	-0.017	34.479	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-4:ACE)