FMO DATABASE

FMODB ID: XR8G8

Calculation Name: 4EFI-A-Xray21

Preferred Name:
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Target Type:
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Ligand Name: formic acid

ligand 3-letter code: FMT

PDB ID: 4EFI

Chain ID: A

ChEMBL ID:
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UniProt ID: Q13SV4

Base Structure: X-ray

Registration Date: 2018-06-07

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	649
LigandCharge	CL-=-1,FMT=-1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-6866564.348605
FMO2-HF: Nuclear repulsion	6711442.933195
FMO2-HF: Total energy	-155121.41541
FMO2-MP2: Total energy	-155561.621775

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:5:ACE)

Summations of interaction energy for fragment #1(A:5: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.
4.719	3.539	2.767	0.12	-1.707	-0.006

Interaction energy analysis for fragmet #1(A:5:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.055 / q_NPA : 0.009

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	7	SER	0	0.025	0.055	3.386	0.375	1.504	0.002	-0.554	-0.578	0.001
4	A	8	ALA	0	0.039	0.047	5.281	0.152	0.206	-0.001	-0.002	-0.050	0.000
5	A	9	GLY	0	0.055	0.067	7.251	0.217	0.217	0.000	0.000	0.000	0.000
6	A	10	ARG	1	0.906	0.951	7.014	0.519	0.519	0.000	0.000	0.000	0.000
7	A	11	GLU	-1	-0.720	-0.815	5.947	-0.869	-0.869	0.000	0.000	0.000	0.000
8	A	12	LEU	0	-0.038	-0.023	8.895	-0.048	-0.048	0.000	0.000	0.000	0.000
9	A	13	ARG	1	0.931	0.969	12.187	0.231	0.231	0.000	0.000	0.000	0.000
10	A	14	THR	0	-0.028	0.001	14.818	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	15	GLN	0	0.011	0.004	18.521	0.012	0.012	0.000	0.000	0.000	0.000
12	A	16	GLY	0	0.012	0.016	21.592	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	17	ALA	0	0.056	0.036	24.225	0.007	0.007	0.000	0.000	0.000	0.000
14	A	18	ARG	1	0.948	0.996	25.084	0.073	0.073	0.000	0.000	0.000	0.000
15	A	19	ILE	0	0.024	-0.001	25.372	0.001	0.001	0.000	0.000	0.000	0.000
16	A	20	ALA	0	-0.014	-0.004	28.653	0.006	0.006	0.000	0.000	0.000	0.000
17	A	21	GLY	0	0.078	0.028	32.090	0.008	0.008	0.000	0.000	0.000	0.000
18	A	22	VAL	0	-0.039	-0.015	30.514	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	23	VAL	0	0.000	0.017	33.500	0.006	0.006	0.000	0.000	0.000	0.000
20	A	24	SER	0	0.010	-0.017	34.719	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	25	CYS	0	-0.020	0.002	36.499	0.005	0.005	0.000	0.000	0.000	0.000
22	A	26	VAL	0	-0.027	-0.015	38.139	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	27	PRO	0	0.032	0.011	40.086	0.002	0.002	0.000	0.000	0.000	0.000
24	A	28	SER	0	-0.005	0.013	43.291	0.000	0.000	0.000	0.000	0.000	0.000
25	A	29	LYS	1	0.903	0.980	45.952	0.038	0.038	0.000	0.000	0.000	0.000
26	A	30	GLN	0	-0.030	-0.040	45.091	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	31	VAL	0	-0.012	0.005	44.285	0.002	0.002	0.000	0.000	0.000	0.000
28	A	32	ASP	-1	-0.781	-0.873	44.637	-0.032	-0.032	0.000	0.000	0.000	0.000
29	A	33	ASN	0	0.026	-0.021	42.869	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	34	ASP	-1	-0.914	-0.948	46.177	-0.024	-0.024	0.000	0.000	0.000	0.000
31	A	35	TYR	0	-0.032	0.013	46.541	0.000	0.000	0.000	0.000	0.000	0.000
32	A	39	PHE	0	0.001	-0.006	43.077	0.000	0.000	0.000	0.000	0.000	0.000
33	A	40	VAL	0	-0.031	-0.010	47.615	0.001	0.001	0.000	0.000	0.000	0.000
34	A	41	GLU	-1	-0.864	-0.917	50.113	-0.024	-0.024	0.000	0.000	0.000	0.000
35	A	42	ARG	1	0.851	0.940	48.332	0.025	0.025	0.000	0.000	0.000	0.000
36	A	43	PHE	0	-0.035	-0.020	43.933	0.000	0.000	0.000	0.000	0.000	0.000
37	A	44	ASP	-1	-0.838	-0.910	48.057	-0.020	-0.020	0.000	0.000	0.000	0.000
38	A	45	ALA	0	0.046	0.016	48.072	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	46	SER	0	-0.043	-0.029	48.173	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	47	ALA	0	0.030	0.033	44.720	0.000	0.000	0.000	0.000	0.000	0.000
41	A	48	VAL	0	0.033	0.006	43.662	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	49	ARG	1	0.942	0.974	43.487	0.017	0.017	0.000	0.000	0.000	0.000
43	A	50	ASP	-1	-0.803	-0.862	42.301	-0.019	-0.019	0.000	0.000	0.000	0.000
44	A	51	VAL	0	0.023	0.000	38.216	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	52	VAL	0	0.002	0.005	38.641	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	53	LYS	1	0.958	1.008	39.430	0.022	0.022	0.000	0.000	0.000	0.000
47	A	54	MET	0	-0.076	-0.030	35.561	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	55	ILE	0	0.005	-0.010	34.321	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	56	GLY	0	0.002	-0.001	34.933	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	57	VAL	0	0.019	0.041	36.534	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	58	ASN	0	-0.024	-0.008	38.927	0.003	0.003	0.000	0.000	0.000	0.000
52	A	59	ARG	1	0.795	0.875	41.553	0.036	0.036	0.000	0.000	0.000	0.000
53	A	60	ARG	1	0.782	0.880	39.311	0.038	0.038	0.000	0.000	0.000	0.000
54	A	61	ARG	1	0.846	0.913	40.203	0.045	0.045	0.000	0.000	0.000	0.000
55	A	62	TRP	0	-0.060	-0.026	40.129	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	63	ALA	0	0.047	0.020	41.166	0.002	0.002	0.000	0.000	0.000	0.000
57	A	64	ASP	-1	-0.808	-0.872	43.039	-0.041	-0.041	0.000	0.000	0.000	0.000
58	A	65	ALA	0	0.043	0.003	44.932	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	66	GLN	0	0.028	0.028	45.575	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	67	THR	0	-0.057	-0.022	42.004	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	68	SER	0	-0.005	-0.014	39.509	0.000	0.000	0.000	0.000	0.000	0.000
62	A	69	ALA	0	0.008	-0.008	34.925	0.000	0.000	0.000	0.000	0.000	0.000
63	A	70	GLY	0	0.068	0.023	36.989	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	71	ASP	-1	-0.742	-0.854	37.872	-0.053	-0.053	0.000	0.000	0.000	0.000
65	A	72	LEU	0	-0.073	-0.027	37.889	0.001	0.001	0.000	0.000	0.000	0.000
66	A	73	CYS	0	-0.040	-0.019	34.531	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	74	ARG	1	0.852	0.921	36.985	0.053	0.053	0.000	0.000	0.000	0.000
68	A	75	LYS	1	0.916	0.972	39.905	0.050	0.050	0.000	0.000	0.000	0.000
69	A	76	ALA	0	0.004	0.000	37.058	0.002	0.002	0.000	0.000	0.000	0.000
70	A	77	GLY	0	0.032	0.003	37.667	0.000	0.000	0.000	0.000	0.000	0.000
71	A	78	GLU	-1	-0.833	-0.910	38.491	-0.050	-0.050	0.000	0.000	0.000	0.000
72	A	79	LYS	1	0.952	0.995	41.042	0.048	0.048	0.000	0.000	0.000	0.000
73	A	80	LEU	0	-0.008	-0.012	34.495	0.002	0.002	0.000	0.000	0.000	0.000
74	A	81	LEU	0	0.016	0.008	37.830	0.000	0.000	0.000	0.000	0.000	0.000
75	A	82	ALA	0	0.022	0.022	40.348	0.002	0.002	0.000	0.000	0.000	0.000
76	A	83	GLY	0	-0.060	-0.023	41.596	0.002	0.002	0.000	0.000	0.000	0.000
77	A	84	LEU	0	-0.028	-0.003	35.772	0.001	0.001	0.000	0.000	0.000	0.000
78	A	85	GLY	0	0.009	0.025	40.199	0.001	0.001	0.000	0.000	0.000	0.000
79	A	86	TRP	0	-0.084	-0.047	33.142	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	87	GLN	0	0.059	0.041	40.832	0.001	0.001	0.000	0.000	0.000	0.000
81	A	88	ALA	0	0.053	0.036	40.945	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	89	ASP	-1	-0.901	-0.943	40.412	-0.055	-0.055	0.000	0.000	0.000	0.000
83	A	90	SER	0	-0.037	-0.005	38.705	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	91	ILE	0	-0.001	0.003	34.592	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	92	ASP	-1	-0.681	-0.837	32.324	-0.082	-0.082	0.000	0.000	0.000	0.000
86	A	93	ALA	0	-0.013	-0.010	29.759	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	94	LEU	0	-0.004	0.005	31.757	0.001	0.001	0.000	0.000	0.000	0.000
88	A	95	ILE	0	-0.031	-0.017	25.335	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	96	PHE	0	0.010	-0.002	29.284	0.002	0.002	0.000	0.000	0.000	0.000
90	A	97	VAL	0	-0.009	-0.009	25.287	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	98	SER	0	0.019	-0.010	28.169	0.008	0.008	0.000	0.000	0.000	0.000
92	A	99	GLN	0	-0.042	-0.022	27.649	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	100	THR	0	-0.063	-0.025	30.810	0.006	0.006	0.000	0.000	0.000	0.000
94	A	101	PRO	0	0.047	0.033	32.998	0.004	0.004	0.000	0.000	0.000	0.000
95	A	102	ASN	0	-0.004	0.015	35.538	0.002	0.002	0.000	0.000	0.000	0.000
96	A	103	TYR	0	0.023	0.036	38.329	0.004	0.004	0.000	0.000	0.000	0.000
97	A	104	ARG	1	0.809	0.905	36.818	0.056	0.056	0.000	0.000	0.000	0.000
98	A	105	LEU	0	0.004	0.026	36.349	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	106	PRO	0	0.037	0.015	38.088	0.003	0.003	0.000	0.000	0.000	0.000
100	A	107	ALA	0	0.028	0.002	33.659	0.001	0.001	0.000	0.000	0.000	0.000
101	A	108	THR	0	0.022	-0.010	35.051	0.005	0.005	0.000	0.000	0.000	0.000
102	A	109	ALA	0	0.001	0.000	32.765	0.003	0.003	0.000	0.000	0.000	0.000
103	A	110	PHE	0	-0.010	-0.009	34.908	0.001	0.001	0.000	0.000	0.000	0.000
104	A	111	VAL	0	-0.025	0.009	37.906	0.003	0.003	0.000	0.000	0.000	0.000
105	A	112	LEU	0	0.011	-0.001	35.360	0.002	0.002	0.000	0.000	0.000	0.000
106	A	113	GLN	0	-0.026	-0.013	37.274	0.002	0.002	0.000	0.000	0.000	0.000
107	A	114	ALA	0	0.013	0.016	38.944	0.003	0.003	0.000	0.000	0.000	0.000
108	A	115	GLU	-1	-0.774	-0.847	42.132	-0.053	-0.053	0.000	0.000	0.000	0.000
109	A	116	LEU	0	0.001	0.005	38.204	0.002	0.002	0.000	0.000	0.000	0.000
110	A	117	ASP	-1	-0.758	-0.829	42.110	-0.048	-0.048	0.000	0.000	0.000	0.000
111	A	118	LEU	0	-0.008	0.004	36.751	0.000	0.000	0.000	0.000	0.000	0.000
112	A	119	PRO	0	0.015	0.034	38.719	0.002	0.002	0.000	0.000	0.000	0.000
113	A	120	ALA	0	0.005	-0.010	39.176	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	121	SER	0	-0.042	-0.018	36.944	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	122	CYS	0	-0.056	-0.003	34.569	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	123	LEU	0	-0.014	0.009	29.072	0.000	0.000	0.000	0.000	0.000	0.000
117	A	124	ALA	0	0.048	0.018	32.633	0.000	0.000	0.000	0.000	0.000	0.000
118	A	125	LEU	0	-0.038	-0.016	26.490	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	126	ASP	-1	-0.707	-0.839	29.631	-0.095	-0.095	0.000	0.000	0.000	0.000
120	A	127	ILE	0	-0.032	-0.024	23.388	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	128	ASN	0	0.051	0.026	26.354	0.002	0.002	0.000	0.000	0.000	0.000
122	A	129	LEU	0	-0.001	0.005	20.725	-0.013	-0.013	0.000	0.000	0.000	0.000
123	A	130	GLY	0	0.069	0.037	24.110	0.013	0.013	0.000	0.000	0.000	0.000
124	A	131	CYS	0	-0.060	-0.033	24.223	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	132	SER	0	-0.077	-0.031	19.084	0.006	0.006	0.000	0.000	0.000	0.000
126	A	133	GLY	0	0.065	0.022	20.369	-0.023	-0.023	0.000	0.000	0.000	0.000
127	A	134	TYR	0	0.027	0.000	22.776	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	135	PRO	0	0.011	-0.007	18.680	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	136	GLN	0	0.020	0.018	17.557	-0.039	-0.039	0.000	0.000	0.000	0.000
130	A	137	ALA	0	0.022	0.017	19.600	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	138	LEU	0	0.009	0.007	21.499	0.004	0.004	0.000	0.000	0.000	0.000
132	A	139	TRP	0	-0.041	-0.014	16.292	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	140	LEU	0	0.002	-0.001	19.590	0.003	0.003	0.000	0.000	0.000	0.000
134	A	141	GLY	0	0.043	0.005	21.271	0.011	0.011	0.000	0.000	0.000	0.000
135	A	142	MET	0	-0.015	-0.004	21.376	0.005	0.005	0.000	0.000	0.000	0.000
136	A	143	ASN	0	-0.058	-0.014	18.279	0.027	0.027	0.000	0.000	0.000	0.000
137	A	144	LEU	0	0.060	0.014	21.299	0.010	0.010	0.000	0.000	0.000	0.000
138	A	145	ILE	0	-0.003	0.015	24.727	0.010	0.010	0.000	0.000	0.000	0.000
139	A	146	GLN	0	-0.014	0.011	19.324	-0.010	-0.010	0.000	0.000	0.000	0.000
140	A	147	THR	0	-0.144	-0.066	21.520	0.010	0.010	0.000	0.000	0.000	0.000
141	A	148	GLY	0	0.007	0.014	24.194	0.007	0.007	0.000	0.000	0.000	0.000
142	A	149	ALA	0	-0.003	0.011	26.879	0.009	0.009	0.000	0.000	0.000	0.000
143	A	150	ALA	0	-0.025	-0.012	28.511	0.006	0.006	0.000	0.000	0.000	0.000
144	A	151	LYS	1	0.933	0.982	29.588	0.068	0.068	0.000	0.000	0.000	0.000
145	A	152	ARG	1	0.827	0.904	31.626	0.067	0.067	0.000	0.000	0.000	0.000
146	A	153	VAL	0	-0.003	0.005	27.560	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	154	LEU	0	0.002	0.002	30.696	0.002	0.002	0.000	0.000	0.000	0.000
148	A	155	LEU	0	-0.013	-0.008	25.779	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	156	ALA	0	0.060	0.022	29.676	0.006	0.006	0.000	0.000	0.000	0.000
150	A	157	VAL	0	-0.022	-0.008	27.210	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	158	GLY	0	0.047	0.010	30.170	0.006	0.006	0.000	0.000	0.000	0.000
152	A	159	ASP	-1	-0.695	-0.826	30.643	-0.101	-0.101	0.000	0.000	0.000	0.000
153	A	160	THR	0	-0.025	-0.010	33.694	0.003	0.003	0.000	0.000	0.000	0.000
154	A	161	ILE	0	0.018	0.005	31.657	0.002	0.002	0.000	0.000	0.000	0.000
155	A	162	SER	0	-0.023	-0.026	35.484	0.003	0.003	0.000	0.000	0.000	0.000
156	A	163	LYS	1	0.833	0.912	38.804	0.055	0.055	0.000	0.000	0.000	0.000
157	A	164	MET	0	-0.027	0.001	32.874	0.001	0.001	0.000	0.000	0.000	0.000
158	A	165	ILE	0	-0.038	0.004	35.707	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	166	ASP	-1	-0.709	-0.849	38.877	-0.034	-0.034	0.000	0.000	0.000	0.000
160	A	167	PRO	0	-0.021	0.001	41.177	0.000	0.000	0.000	0.000	0.000	0.000
161	A	168	THR	0	-0.021	-0.019	43.837	0.002	0.002	0.000	0.000	0.000	0.000
162	A	169	ASP	-1	-0.750	-0.864	37.717	-0.040	-0.040	0.000	0.000	0.000	0.000
163	A	170	ARG	1	0.932	0.969	40.160	0.026	0.026	0.000	0.000	0.000	0.000
164	A	171	SER	0	-0.041	-0.028	35.556	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	172	THR	0	-0.033	-0.029	34.220	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	173	SER	0	0.033	0.010	36.638	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	174	LEU	0	-0.003	0.013	39.518	0.000	0.000	0.000	0.000	0.000	0.000
168	A	175	LEU	0	-0.061	0.001	31.898	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	176	PHE	0	0.003	-0.004	30.996	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	177	GLY	0	0.071	0.047	35.673	0.005	0.005	0.000	0.000	0.000	0.000
171	A	178	ASP	-1	-0.823	-0.863	35.784	-0.063	-0.063	0.000	0.000	0.000	0.000
172	A	179	ALA	0	0.004	-0.015	34.606	0.003	0.003	0.000	0.000	0.000	0.000
173	A	180	GLY	0	0.021	0.009	34.509	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	181	THR	0	-0.022	-0.007	31.547	0.001	0.001	0.000	0.000	0.000	0.000
175	A	182	MET	0	0.011	0.024	32.975	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	183	THR	0	0.001	0.004	28.115	0.004	0.004	0.000	0.000	0.000	0.000
177	A	184	ALA	0	0.018	0.023	31.118	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	185	LEU	0	-0.033	-0.010	25.626	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	186	GLU	-1	-0.775	-0.889	29.465	-0.068	-0.068	0.000	0.000	0.000	0.000
180	A	187	THR	0	-0.040	-0.013	28.790	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	188	SER	0	-0.102	-0.106	27.039	0.006	0.006	0.000	0.000	0.000	0.000
182	A	189	ASN	0	0.014	-0.020	28.545	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	190	GLY	0	-0.014	0.010	28.406	0.003	0.003	0.000	0.000	0.000	0.000
184	A	191	ASP	-1	-0.870	-0.935	24.718	-0.072	-0.072	0.000	0.000	0.000	0.000
185	A	192	ALA	0	-0.020	0.018	23.075	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	193	ALA	0	0.018	0.017	18.201	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	194	ALA	0	0.003	0.030	18.947	0.011	0.011	0.000	0.000	0.000	0.000
188	A	195	HIS	0	0.011	-0.001	13.148	-0.023	-0.023	0.000	0.000	0.000	0.000
189	A	196	PHE	0	0.018	-0.007	13.738	0.031	0.031	0.000	0.000	0.000	0.000
190	A	197	ILE	0	-0.034	-0.004	9.491	-0.123	-0.123	0.000	0.000	0.000	0.000
191	A	198	ILE	0	0.019	0.020	11.388	0.106	0.106	0.000	0.000	0.000	0.000
192	A	199	GLY	0	-0.004	-0.008	11.360	-0.168	-0.168	0.000	0.000	0.000	0.000
193	A	200	ALA	0	0.005	0.006	12.563	0.077	0.077	0.000	0.000	0.000	0.000
194	A	201	ASP	-1	-0.756	-0.857	13.607	-0.174	-0.174	0.000	0.000	0.000	0.000
195	A	202	GLY	0	0.065	0.039	16.039	0.026	0.026	0.000	0.000	0.000	0.000
196	A	203	LYS	1	0.840	0.909	15.528	0.140	0.140	0.000	0.000	0.000	0.000
197	A	204	GLY	0	0.053	0.022	19.882	0.016	0.016	0.000	0.000	0.000	0.000
198	A	205	ALA	0	-0.005	0.012	21.692	0.006	0.006	0.000	0.000	0.000	0.000
199	A	206	ARG	1	0.865	0.896	24.060	0.052	0.052	0.000	0.000	0.000	0.000
200	A	207	ASN	0	-0.008	0.015	23.562	0.015	0.015	0.000	0.000	0.000	0.000
201	A	208	LEU	0	-0.036	-0.019	25.653	0.003	0.003	0.000	0.000	0.000	0.000
202	A	209	ILE	0	-0.006	0.013	26.950	-0.009	-0.009	0.000	0.000	0.000	0.000
203	A	210	VAL	0	0.080	0.050	29.566	0.005	0.005	0.000	0.000	0.000	0.000
204	A	211	PRO	0	-0.061	-0.008	32.859	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	212	SER	0	0.080	0.034	34.083	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	213	GLY	0	0.089	0.049	36.846	0.000	0.000	0.000	0.000	0.000	0.000
207	A	214	GLY	0	0.005	0.017	34.069	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	215	PHE	0	-0.006	-0.023	34.128	0.004	0.004	0.000	0.000	0.000	0.000
209	A	216	LYS	1	0.899	0.947	30.620	0.061	0.061	0.000	0.000	0.000	0.000
210	A	217	PRO	0	0.018	0.038	33.246	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	218	TYR	0	-0.008	-0.017	29.504	0.000	0.000	0.000	0.000	0.000	0.000
212	A	219	ASP	-1	-0.849	-0.935	33.639	-0.032	-0.032	0.000	0.000	0.000	0.000
213	A	220	ALA	0	0.049	0.010	35.564	0.001	0.001	0.000	0.000	0.000	0.000
214	A	221	ALA	0	-0.016	0.004	36.697	0.002	0.002	0.000	0.000	0.000	0.000
215	A	222	ALA	0	-0.018	0.012	36.029	0.002	0.002	0.000	0.000	0.000	0.000
216	A	223	ASP	-1	-0.778	-0.856	32.379	-0.041	-0.041	0.000	0.000	0.000	0.000
217	A	224	GLU	-1	-0.892	-0.962	35.354	-0.022	-0.022	0.000	0.000	0.000	0.000
218	A	225	ARG	1	0.727	0.835	28.513	0.049	0.049	0.000	0.000	0.000	0.000
219	A	226	MET	0	-0.068	-0.001	32.387	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	227	ALA	0	0.078	0.053	37.220	0.000	0.000	0.000	0.000	0.000	0.000
221	A	228	GLY	0	-0.024	-0.014	40.843	0.000	0.000	0.000	0.000	0.000	0.000
222	A	229	LYS	1	0.844	0.948	37.268	0.040	0.040	0.000	0.000	0.000	0.000
223	A	230	SER	0	0.082	0.043	40.527	0.000	0.000	0.000	0.000	0.000	0.000
224	A	231	PRO	0	0.024	0.015	37.852	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	232	GLU	-1	-0.880	-0.918	37.201	-0.046	-0.046	0.000	0.000	0.000	0.000
226	A	233	CYS	0	-0.044	-0.007	37.670	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	234	LEU	0	-0.024	-0.012	30.649	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	235	PHE	0	0.006	0.024	30.323	0.004	0.004	0.000	0.000	0.000	0.000
229	A	236	MET	0	-0.044	-0.033	28.915	-0.006	-0.006	0.000	0.000	0.000	0.000
230	A	237	ASP	-1	-0.710	-0.823	28.070	-0.037	-0.037	0.000	0.000	0.000	0.000
231	A	238	GLY	0	0.010	-0.008	28.088	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	239	GLY	0	0.033	0.014	28.177	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	240	GLU	-1	-0.868	-0.929	24.418	-0.044	-0.044	0.000	0.000	0.000	0.000
234	A	241	ILE	0	0.027	0.017	23.685	-0.007	-0.007	0.000	0.000	0.000	0.000
235	A	242	PHE	0	-0.053	-0.026	23.455	-0.008	-0.008	0.000	0.000	0.000	0.000
236	A	243	ASN	0	0.050	0.015	22.762	0.001	0.001	0.000	0.000	0.000	0.000
237	A	244	PHE	0	0.000	0.018	16.815	0.002	0.002	0.000	0.000	0.000	0.000
238	A	245	THR	0	0.034	0.007	18.738	-0.015	-0.015	0.000	0.000	0.000	0.000
239	A	246	LEU	0	0.020	0.013	19.669	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	247	ASN	0	-0.058	-0.035	16.782	0.025	0.025	0.000	0.000	0.000	0.000
241	A	248	ALA	0	0.025	0.017	14.685	0.008	0.008	0.000	0.000	0.000	0.000
242	A	249	VAL	0	0.046	0.029	14.886	-0.028	-0.028	0.000	0.000	0.000	0.000
243	A	250	PRO	0	0.006	0.009	16.633	-0.009	-0.009	0.000	0.000	0.000	0.000
244	A	251	LYS	1	0.920	0.965	11.822	0.045	0.045	0.000	0.000	0.000	0.000
245	A	252	LEU	0	0.038	0.030	12.324	-0.015	-0.015	0.000	0.000	0.000	0.000
246	A	253	VAL	0	-0.007	0.011	13.416	-0.019	-0.019	0.000	0.000	0.000	0.000
247	A	254	SER	0	-0.022	0.009	13.454	0.009	0.009	0.000	0.000	0.000	0.000
248	A	255	ARG	1	0.863	0.906	6.354	0.370	0.370	0.000	0.000	0.000	0.000
249	A	256	THR	0	-0.006	-0.009	11.126	-0.044	-0.044	0.000	0.000	0.000	0.000
250	A	257	LEU	0	-0.029	-0.007	13.351	0.009	0.009	0.000	0.000	0.000	0.000
251	A	258	ASP	-1	-0.797	-0.869	11.412	0.009	0.009	0.000	0.000	0.000	0.000
252	A	259	ILE	0	-0.068	-0.027	8.993	0.013	0.013	0.000	0.000	0.000	0.000
253	A	260	ALA	0	0.023	0.021	12.131	0.000	0.000	0.000	0.000	0.000	0.000
254	A	261	GLY	0	-0.028	0.002	15.571	0.015	0.015	0.000	0.000	0.000	0.000
255	A	262	ARG	1	0.891	0.956	17.239	0.079	0.079	0.000	0.000	0.000	0.000
256	A	263	ASP	-1	-0.773	-0.867	19.661	-0.014	-0.014	0.000	0.000	0.000	0.000
257	A	264	LYS	1	0.926	0.973	20.817	0.014	0.014	0.000	0.000	0.000	0.000
258	A	265	ASP	-1	-0.788	-0.890	22.243	-0.026	-0.026	0.000	0.000	0.000	0.000
259	A	266	SER	0	-0.084	-0.046	23.738	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	267	TYR	0	-0.059	-0.038	18.628	-0.011	-0.011	0.000	0.000	0.000	0.000
261	A	268	ASP	-1	-0.774	-0.874	25.205	-0.049	-0.049	0.000	0.000	0.000	0.000
262	A	269	ALA	0	0.021	0.001	26.455	0.005	0.005	0.000	0.000	0.000	0.000
263	A	270	PHE	0	-0.041	-0.014	21.242	-0.010	-0.010	0.000	0.000	0.000	0.000
264	A	271	LEU	0	0.026	0.007	23.978	0.008	0.008	0.000	0.000	0.000	0.000
265	A	272	PHE	0	-0.020	-0.016	20.912	-0.017	-0.017	0.000	0.000	0.000	0.000
266	A	273	HIS	0	0.052	0.047	23.805	0.006	0.006	0.000	0.000	0.000	0.000
267	A	274	GLN	0	0.011	0.009	25.671	0.011	0.011	0.000	0.000	0.000	0.000
268	A	275	ALA	0	-0.059	-0.019	26.463	0.004	0.004	0.000	0.000	0.000	0.000
269	A	276	ASN	0	0.065	-0.014	28.591	0.008	0.008	0.000	0.000	0.000	0.000
270	A	277	LEU	0	0.020	0.023	30.080	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	278	PHE	0	-0.040	-0.009	30.367	0.002	0.002	0.000	0.000	0.000	0.000
272	A	279	MET	0	-0.005	0.006	24.951	0.003	0.003	0.000	0.000	0.000	0.000
273	A	280	LEU	0	0.009	0.017	26.276	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	281	LYS	1	0.894	0.954	27.095	0.032	0.032	0.000	0.000	0.000	0.000
275	A	282	HIS	0	0.006	-0.010	26.414	0.002	0.002	0.000	0.000	0.000	0.000
276	A	283	LEU	0	0.008	-0.003	21.110	0.005	0.005	0.000	0.000	0.000	0.000
277	A	284	ALA	0	0.000	0.019	23.010	0.001	0.001	0.000	0.000	0.000	0.000
278	A	286	LYS	1	0.900	0.950	24.715	0.029	0.029	0.000	0.000	0.000	0.000
279	A	287	LYS	1	0.875	0.945	19.558	0.023	0.023	0.000	0.000	0.000	0.000
280	A	288	ALA	0	-0.001	0.010	19.989	0.007	0.007	0.000	0.000	0.000	0.000
281	A	289	GLY	0	-0.017	-0.003	20.912	0.001	0.001	0.000	0.000	0.000	0.000
282	A	290	LEU	0	-0.024	-0.016	20.988	0.000	0.000	0.000	0.000	0.000	0.000
283	A	291	PRO	0	0.052	0.045	24.696	0.002	0.002	0.000	0.000	0.000	0.000
284	A	292	ALA	0	0.019	-0.005	28.298	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	293	GLU	-1	-0.751	-0.878	30.188	-0.032	-0.032	0.000	0.000	0.000	0.000
286	A	294	ARG	1	0.784	0.888	27.786	0.032	0.032	0.000	0.000	0.000	0.000
287	A	295	VAL	0	-0.056	-0.020	26.009	-0.008	-0.008	0.000	0.000	0.000	0.000
288	A	296	PRO	0	0.005	0.020	28.269	0.003	0.003	0.000	0.000	0.000	0.000
289	A	297	VAL	0	0.018	0.004	30.030	-0.005	-0.005	0.000	0.000	0.000	0.000
290	A	298	ASN	0	0.067	0.050	32.581	0.002	0.002	0.000	0.000	0.000	0.000
291	A	299	ILE	0	-0.028	-0.001	32.081	0.001	0.001	0.000	0.000	0.000	0.000
292	A	300	GLY	0	0.019	-0.001	34.990	0.002	0.002	0.000	0.000	0.000	0.000
293	A	301	GLU	-1	-0.813	-0.872	38.250	-0.035	-0.035	0.000	0.000	0.000	0.000
294	A	302	TYR	0	0.034	0.033	36.106	0.000	0.000	0.000	0.000	0.000	0.000
295	A	303	GLY	0	0.081	0.042	36.342	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	304	ASN	0	-0.035	-0.012	29.538	-0.008	-0.008	0.000	0.000	0.000	0.000
297	A	305	THR	0	0.025	0.020	32.093	0.000	0.000	0.000	0.000	0.000	0.000
298	A	306	SER	0	0.010	-0.007	29.054	-0.007	-0.007	0.000	0.000	0.000	0.000
299	A	307	CYS	0	-0.052	-0.031	26.809	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	308	ALA	0	0.018	0.025	27.758	-0.006	-0.006	0.000	0.000	0.000	0.000
301	A	309	SER	0	-0.029	-0.036	27.561	0.000	0.000	0.000	0.000	0.000	0.000
302	A	310	ILE	0	0.013	-0.002	23.274	0.003	0.003	0.000	0.000	0.000	0.000
303	A	311	PRO	0	0.006	0.007	27.304	0.005	0.005	0.000	0.000	0.000	0.000
304	A	312	LEU	0	0.023	0.014	29.742	0.006	0.006	0.000	0.000	0.000	0.000
305	A	313	LEU	0	-0.053	-0.015	28.118	0.005	0.005	0.000	0.000	0.000	0.000
306	A	314	ILE	0	-0.014	-0.010	27.105	0.004	0.004	0.000	0.000	0.000	0.000
307	A	315	THR	0	-0.007	-0.005	31.278	0.003	0.003	0.000	0.000	0.000	0.000
308	A	316	THR	0	-0.032	-0.020	34.800	0.003	0.003	0.000	0.000	0.000	0.000
309	A	317	GLU	-1	-0.746	-0.769	32.955	-0.046	-0.046	0.000	0.000	0.000	0.000
310	A	318	LEU	0	-0.013	-0.008	29.398	0.003	0.003	0.000	0.000	0.000	0.000
311	A	319	LYS	1	0.900	0.969	33.972	0.048	0.048	0.000	0.000	0.000	0.000
312	A	320	ASP	-1	-0.788	-0.851	36.748	-0.040	-0.040	0.000	0.000	0.000	0.000
313	A	321	ARG	1	0.871	0.922	32.130	0.047	0.047	0.000	0.000	0.000	0.000
314	A	322	LEU	0	0.016	0.003	30.571	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	323	LYS	1	0.819	0.943	34.563	0.038	0.038	0.000	0.000	0.000	0.000
316	A	324	GLU	-1	-0.913	-0.960	37.446	-0.036	-0.036	0.000	0.000	0.000	0.000
317	A	325	GLU	-1	-0.894	-0.892	33.783	-0.039	-0.039	0.000	0.000	0.000	0.000
318	A	326	THR	0	-0.078	-0.040	28.637	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	327	LEU	0	-0.021	-0.006	28.891	0.004	0.004	0.000	0.000	0.000	0.000
320	A	328	GLN	0	0.032	0.031	21.144	-0.004	-0.004	0.000	0.000	0.000	0.000
321	A	329	LEU	0	0.006	-0.005	24.115	0.005	0.005	0.000	0.000	0.000	0.000
322	A	330	GLY	0	0.020	0.011	20.491	-0.014	-0.014	0.000	0.000	0.000	0.000
323	A	331	MET	0	-0.050	-0.006	20.077	0.012	0.012	0.000	0.000	0.000	0.000
324	A	332	PHE	0	0.010	-0.010	16.561	-0.027	-0.027	0.000	0.000	0.000	0.000
325	A	333	GLY	0	0.073	0.038	19.448	0.023	0.023	0.000	0.000	0.000	0.000
326	A	334	PHE	0	-0.027	-0.043	19.150	-0.026	-0.026	0.000	0.000	0.000	0.000
327	A	335	GLY	0	0.006	-0.003	20.574	0.019	0.019	0.000	0.000	0.000	0.000
328	A	336	VAL	0	0.076	0.049	21.457	-0.010	-0.010	0.000	0.000	0.000	0.000
329	A	337	GLY	0	0.006	0.017	20.573	-0.020	-0.020	0.000	0.000	0.000	0.000
330	A	338	TYR	0	-0.007	-0.018	18.195	0.012	0.012	0.000	0.000	0.000	0.000
331	A	339	SER	0	-0.051	-0.016	17.083	-0.024	-0.024	0.000	0.000	0.000	0.000
332	A	340	TRP	0	-0.006	-0.029	11.431	0.067	0.067	0.000	0.000	0.000	0.000
333	A	341	ALA	0	0.008	0.004	15.301	-0.059	-0.059	0.000	0.000	0.000	0.000
334	A	342	SER	0	-0.016	-0.024	14.187	0.032	0.032	0.000	0.000	0.000	0.000
335	A	343	ALA	0	0.032	0.011	16.294	-0.036	-0.036	0.000	0.000	0.000	0.000
336	A	344	ALA	0	-0.028	-0.011	17.066	0.024	0.024	0.000	0.000	0.000	0.000
337	A	345	LEU	0	-0.007	-0.002	18.828	-0.014	-0.014	0.000	0.000	0.000	0.000
338	A	346	ALA	0	0.038	0.031	21.570	0.010	0.010	0.000	0.000	0.000	0.000
339	A	347	VAL	0	-0.013	-0.011	25.147	-0.007	-0.007	0.000	0.000	0.000	0.000
340	A	348	GLY	0	0.046	0.051	27.924	0.006	0.006	0.000	0.000	0.000	0.000
341	A	349	PRO	0	0.039	0.026	31.343	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	350	LEU	0	-0.071	-0.039	31.200	-0.003	-0.003	0.000	0.000	0.000	0.000
343	A	351	ASN	0	0.070	0.047	35.409	0.003	0.003	0.000	0.000	0.000	0.000
344	A	352	ILE	0	-0.058	-0.009	37.448	0.002	0.002	0.000	0.000	0.000	0.000
345	A	353	VAL	0	0.036	0.025	34.397	-0.006	-0.006	0.000	0.000	0.000	0.000
346	A	354	ASP	-1	-0.806	-0.880	36.745	-0.044	-0.044	0.000	0.000	0.000	0.000
347	A	355	THR	0	0.011	0.000	37.817	-0.006	-0.006	0.000	0.000	0.000	0.000
348	A	356	ILE	0	-0.058	-0.017	39.676	0.003	0.003	0.000	0.000	0.000	0.000
349	A	357	GLU	-1	-0.845	-0.922	41.729	-0.041	-0.041	0.000	0.000	0.000	0.000
350	A	358	THR	-1	-0.767	-0.835	43.370	-0.040	-0.040	0.000	0.000	0.000	0.000
351	A	401	HOH	0	0.022	0.005	28.240	-0.003	-0.003	0.000	0.000	0.000	0.000
352	A	402	CL-	-1	-0.926	-0.960	44.275	-0.025	-0.025	0.000	0.000	0.000	0.000
353	A	403	FMT	-1	-0.794	-0.854	24.915	-0.112	-0.112	0.000	0.000	0.000	0.000
354	A	501	HOH	0	0.002	-0.012	37.039	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	502	HOH	0	0.001	-0.010	37.243	0.001	0.001	0.000	0.000	0.000	0.000
356	A	503	HOH	0	-0.010	-0.003	30.186	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	504	HOH	0	-0.026	-0.024	33.340	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	505	HOH	0	0.005	-0.004	34.451	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	506	HOH	0	-0.015	-0.009	37.826	0.002	0.002	0.000	0.000	0.000	0.000
360	A	507	HOH	0	-0.009	-0.008	26.991	-0.003	-0.003	0.000	0.000	0.000	0.000
361	A	508	HOH	0	-0.010	-0.013	36.783	0.000	0.000	0.000	0.000	0.000	0.000
362	A	509	HOH	0	-0.021	-0.016	41.752	0.000	0.000	0.000	0.000	0.000	0.000
363	A	510	HOH	0	-0.013	-0.009	24.010	-0.006	-0.006	0.000	0.000	0.000	0.000
364	A	511	HOH	0	-0.007	-0.001	26.295	-0.004	-0.004	0.000	0.000	0.000	0.000
365	A	512	HOH	0	-0.021	-0.013	39.244	0.001	0.001	0.000	0.000	0.000	0.000
366	A	513	HOH	0	0.061	0.036	41.709	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	514	HOH	0	-0.030	-0.022	22.034	-0.003	-0.003	0.000	0.000	0.000	0.000
368	A	515	HOH	0	0.021	-0.001	32.333	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	516	HOH	0	-0.070	-0.052	35.356	0.001	0.001	0.000	0.000	0.000	0.000
370	A	517	HOH	0	-0.038	-0.022	43.818	0.001	0.001	0.000	0.000	0.000	0.000
371	A	518	HOH	0	-0.015	-0.014	36.651	0.000	0.000	0.000	0.000	0.000	0.000
372	A	519	HOH	0	-0.006	-0.004	35.183	0.001	0.001	0.000	0.000	0.000	0.000
373	A	520	HOH	0	0.014	0.032	15.759	0.022	0.022	0.000	0.000	0.000	0.000
374	A	521	HOH	0	-0.002	-0.004	36.027	0.000	0.000	0.000	0.000	0.000	0.000
375	A	522	HOH	0	-0.021	-0.020	16.992	-0.005	-0.005	0.000	0.000	0.000	0.000
376	A	523	HOH	0	-0.001	0.001	23.706	0.001	0.001	0.000	0.000	0.000	0.000
377	A	524	HOH	0	-0.075	-0.051	47.786	0.001	0.001	0.000	0.000	0.000	0.000
378	A	525	HOH	0	-0.018	-0.005	32.984	-0.003	-0.003	0.000	0.000	0.000	0.000
379	A	526	HOH	0	-0.018	-0.008	45.153	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	527	HOH	0	-0.039	-0.033	21.194	0.003	0.003	0.000	0.000	0.000	0.000
381	A	528	HOH	0	0.032	0.018	49.817	0.000	0.000	0.000	0.000	0.000	0.000
382	A	529	HOH	0	-0.033	-0.040	23.552	-0.006	-0.006	0.000	0.000	0.000	0.000
383	A	530	HOH	0	0.002	-0.006	46.674	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	531	HOH	0	-0.023	-0.017	17.528	-0.008	-0.008	0.000	0.000	0.000	0.000
385	A	532	HOH	0	-0.012	-0.012	33.792	0.001	0.001	0.000	0.000	0.000	0.000
386	A	533	HOH	0	-0.035	-0.021	35.214	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	534	HOH	0	-0.054	-0.049	40.333	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	535	HOH	0	0.005	0.006	42.036	0.000	0.000	0.000	0.000	0.000	0.000
389	A	536	HOH	0	-0.044	-0.052	32.070	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	537	HOH	0	0.001	-0.010	36.761	0.000	0.000	0.000	0.000	0.000	0.000
391	A	538	HOH	0	0.003	0.011	41.566	-0.002	-0.002	0.000	0.000	0.000	0.000
392	A	539	HOH	0	0.013	-0.002	43.952	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	540	HOH	0	-0.009	-0.004	35.840	0.001	0.001	0.000	0.000	0.000	0.000
394	A	541	HOH	0	0.015	0.004	45.226	0.000	0.000	0.000	0.000	0.000	0.000
395	A	542	HOH	0	-0.006	-0.016	6.333	0.148	0.148	0.000	0.000	0.000	0.000
396	A	543	HOH	0	-0.058	-0.044	37.565	0.000	0.000	0.000	0.000	0.000	0.000
397	A	544	HOH	0	-0.025	-0.013	36.718	0.001	0.001	0.000	0.000	0.000	0.000
398	A	545	HOH	0	0.015	0.007	47.182	0.000	0.000	0.000	0.000	0.000	0.000
399	A	546	HOH	0	-0.019	-0.012	42.807	0.001	0.001	0.000	0.000	0.000	0.000
400	A	547	HOH	0	0.011	0.007	25.665	0.002	0.002	0.000	0.000	0.000	0.000
401	A	548	HOH	0	-0.053	-0.046	26.358	-0.003	-0.003	0.000	0.000	0.000	0.000
402	A	549	HOH	0	-0.061	-0.053	49.057	0.000	0.000	0.000	0.000	0.000	0.000
403	A	550	HOH	0	0.028	0.018	38.069	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	551	HOH	0	-0.059	-0.058	48.027	0.000	0.000	0.000	0.000	0.000	0.000
405	A	552	HOH	0	0.019	0.022	28.568	0.003	0.003	0.000	0.000	0.000	0.000
406	A	553	HOH	0	-0.053	-0.036	45.416	0.001	0.001	0.000	0.000	0.000	0.000
407	A	554	HOH	0	-0.021	-0.015	49.281	0.000	0.000	0.000	0.000	0.000	0.000
408	A	555	HOH	0	0.004	-0.004	36.536	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	557	HOH	0	-0.030	-0.016	22.499	0.005	0.005	0.000	0.000	0.000	0.000
410	A	558	HOH	0	0.028	0.014	36.385	0.000	0.000	0.000	0.000	0.000	0.000
411	A	559	HOH	0	-0.026	-0.013	36.261	0.001	0.001	0.000	0.000	0.000	0.000
412	A	560	HOH	0	0.022	0.025	21.822	0.004	0.004	0.000	0.000	0.000	0.000
413	A	561	HOH	0	-0.009	-0.017	22.506	-0.007	-0.007	0.000	0.000	0.000	0.000
414	A	562	HOH	0	0.013	-0.003	34.597	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	563	HOH	0	-0.013	0.006	29.953	0.002	0.002	0.000	0.000	0.000	0.000
416	A	564	HOH	0	0.018	0.016	35.974	0.000	0.000	0.000	0.000	0.000	0.000
417	A	565	HOH	0	0.003	0.005	15.467	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	566	HOH	0	0.009	-0.014	43.210	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	567	HOH	0	0.021	0.021	30.532	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	568	HOH	0	0.023	0.014	37.478	0.000	0.000	0.000	0.000	0.000	0.000
421	A	569	HOH	0	0.034	0.030	48.540	0.000	0.000	0.000	0.000	0.000	0.000
422	A	570	HOH	0	0.044	0.025	18.229	-0.011	-0.011	0.000	0.000	0.000	0.000
423	A	571	HOH	0	-0.014	-0.014	34.243	0.002	0.002	0.000	0.000	0.000	0.000
424	A	572	HOH	0	-0.053	-0.047	16.826	0.006	0.006	0.000	0.000	0.000	0.000
425	A	573	HOH	0	0.022	0.019	45.676	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	574	HOH	0	-0.017	-0.015	24.792	0.000	0.000	0.000	0.000	0.000	0.000
427	A	575	HOH	0	-0.018	-0.014	43.202	0.000	0.000	0.000	0.000	0.000	0.000
428	A	576	HOH	0	-0.018	-0.007	38.692	0.000	0.000	0.000	0.000	0.000	0.000
429	A	577	HOH	0	-0.003	0.000	18.389	0.003	0.003	0.000	0.000	0.000	0.000
430	A	578	HOH	0	-0.019	-0.016	35.118	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	579	HOH	0	0.066	0.035	46.110	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	580	HOH	0	-0.044	-0.026	37.165	0.002	0.002	0.000	0.000	0.000	0.000
433	A	581	HOH	0	-0.037	-0.029	45.390	0.001	0.001	0.000	0.000	0.000	0.000
434	A	582	HOH	0	-0.033	-0.023	13.006	0.009	0.009	0.000	0.000	0.000	0.000
435	A	583	HOH	0	-0.024	-0.028	34.595	-0.002	-0.002	0.000	0.000	0.000	0.000
436	A	584	HOH	0	-0.042	-0.034	19.721	0.004	0.004	0.000	0.000	0.000	0.000
437	A	585	HOH	0	0.005	0.008	31.711	0.001	0.001	0.000	0.000	0.000	0.000
438	A	586	HOH	0	-0.040	-0.028	27.353	-0.001	-0.001	0.000	0.000	0.000	0.000
439	A	587	HOH	0	0.013	0.019	26.535	0.000	0.000	0.000	0.000	0.000	0.000
440	A	588	HOH	0	-0.037	-0.023	11.324	-0.002	-0.002	0.000	0.000	0.000	0.000
441	A	589	HOH	0	0.004	0.008	40.957	0.001	0.001	0.000	0.000	0.000	0.000
442	A	590	HOH	0	-0.005	-0.005	24.332	0.004	0.004	0.000	0.000	0.000	0.000
443	A	591	HOH	0	-0.033	-0.020	49.175	0.000	0.000	0.000	0.000	0.000	0.000
444	A	592	HOH	0	0.039	0.006	46.633	-0.001	-0.001	0.000	0.000	0.000	0.000
445	A	593	HOH	0	-0.009	-0.002	45.446	0.000	0.000	0.000	0.000	0.000	0.000
446	A	594	HOH	0	-0.042	-0.025	31.481	0.001	0.001	0.000	0.000	0.000	0.000
447	A	595	HOH	0	-0.037	-0.021	40.677	0.000	0.000	0.000	0.000	0.000	0.000
448	A	596	HOH	0	0.009	0.009	33.546	0.001	0.001	0.000	0.000	0.000	0.000
449	A	597	HOH	0	0.033	0.012	24.084	0.003	0.003	0.000	0.000	0.000	0.000
450	A	598	HOH	0	0.005	0.002	17.025	0.014	0.014	0.000	0.000	0.000	0.000
451	A	599	HOH	0	-0.003	-0.017	11.121	0.036	0.036	0.000	0.000	0.000	0.000
452	A	600	HOH	0	-0.030	-0.019	34.361	0.001	0.001	0.000	0.000	0.000	0.000
453	A	601	HOH	0	0.005	0.013	28.546	-0.003	-0.003	0.000	0.000	0.000	0.000
454	A	602	HOH	0	0.036	0.036	29.894	0.002	0.002	0.000	0.000	0.000	0.000
455	A	603	HOH	0	0.027	0.013	42.566	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	604	HOH	0	-0.041	-0.036	4.325	0.083	0.144	0.000	-0.030	-0.031	0.000
457	A	605	HOH	0	-0.032	-0.026	7.484	0.102	0.102	0.000	0.000	0.000	0.000
458	A	606	HOH	0	0.017	0.015	39.182	-0.001	-0.001	0.000	0.000	0.000	0.000
459	A	607	HOH	0	-0.035	-0.019	43.752	0.000	0.000	0.000	0.000	0.000	0.000
460	A	609	HOH	0	-0.002	-0.036	36.228	-0.001	-0.001	0.000	0.000	0.000	0.000
461	A	610	HOH	0	0.001	-0.003	43.888	0.000	0.000	0.000	0.000	0.000	0.000
462	A	611	HOH	0	-0.021	-0.022	46.261	0.000	0.000	0.000	0.000	0.000	0.000
463	A	612	HOH	0	-0.032	-0.022	48.671	0.000	0.000	0.000	0.000	0.000	0.000
464	A	613	HOH	0	0.019	-0.001	42.011	0.000	0.000	0.000	0.000	0.000	0.000
465	A	614	HOH	0	-0.060	-0.043	45.624	0.000	0.000	0.000	0.000	0.000	0.000
466	A	615	HOH	0	-0.027	-0.028	45.603	0.000	0.000	0.000	0.000	0.000	0.000
467	A	617	HOH	0	0.065	0.051	15.325	0.003	0.003	0.000	0.000	0.000	0.000
468	A	618	HOH	0	-0.003	-0.005	34.286	-0.001	-0.001	0.000	0.000	0.000	0.000
469	A	619	HOH	0	-0.022	-0.017	38.691	0.000	0.000	0.000	0.000	0.000	0.000
470	A	620	HOH	0	-0.039	-0.024	42.842	0.000	0.000	0.000	0.000	0.000	0.000
471	A	621	HOH	0	0.010	0.021	49.409	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	622	HOH	0	0.023	0.014	42.268	0.000	0.000	0.000	0.000	0.000	0.000
473	A	623	HOH	0	-0.011	-0.005	45.239	0.000	0.000	0.000	0.000	0.000	0.000
474	A	624	HOH	0	0.013	0.004	27.755	-0.001	-0.001	0.000	0.000	0.000	0.000
475	A	625	HOH	0	0.029	0.020	49.047	-0.001	-0.001	0.000	0.000	0.000	0.000
476	A	626	HOH	0	-0.010	-0.024	38.147	0.001	0.001	0.000	0.000	0.000	0.000
477	A	627	HOH	0	0.022	0.016	34.340	0.001	0.001	0.000	0.000	0.000	0.000
478	A	628	HOH	0	-0.008	-0.015	40.080	0.001	0.001	0.000	0.000	0.000	0.000
479	A	629	HOH	0	0.000	-0.004	44.704	0.000	0.000	0.000	0.000	0.000	0.000
480	A	630	HOH	0	0.032	0.016	12.507	0.011	0.011	0.000	0.000	0.000	0.000
481	A	631	HOH	0	0.003	0.000	43.607	-0.001	-0.001	0.000	0.000	0.000	0.000
482	A	632	HOH	0	-0.002	-0.009	35.718	0.001	0.001	0.000	0.000	0.000	0.000
483	A	633	HOH	0	0.009	0.010	40.876	0.000	0.000	0.000	0.000	0.000	0.000
484	A	634	HOH	0	-0.044	-0.039	38.775	0.001	0.001	0.000	0.000	0.000	0.000
485	A	635	HOH	0	0.025	0.040	46.827	0.000	0.000	0.000	0.000	0.000	0.000
486	A	636	HOH	0	0.045	0.026	22.922	-0.004	-0.004	0.000	0.000	0.000	0.000
487	A	637	HOH	0	-0.033	-0.023	37.610	0.000	0.000	0.000	0.000	0.000	0.000
488	A	638	HOH	0	-0.031	-0.021	36.445	0.001	0.001	0.000	0.000	0.000	0.000
489	A	639	HOH	0	0.018	0.013	28.399	-0.001	-0.001	0.000	0.000	0.000	0.000
490	A	640	HOH	0	0.006	0.002	33.396	-0.001	-0.001	0.000	0.000	0.000	0.000
491	A	642	HOH	0	-0.056	-0.043	36.410	0.001	0.001	0.000	0.000	0.000	0.000
492	A	643	HOH	0	-0.036	-0.030	45.320	0.001	0.001	0.000	0.000	0.000	0.000
493	A	645	HOH	0	0.073	0.086	17.391	-0.007	-0.007	0.000	0.000	0.000	0.000
494	A	646	HOH	0	0.005	0.014	45.134	0.000	0.000	0.000	0.000	0.000	0.000
495	A	648	HOH	0	-0.018	-0.011	26.712	-0.001	-0.001	0.000	0.000	0.000	0.000
496	A	649	HOH	0	-0.018	-0.007	3.681	-0.362	-0.119	0.010	-0.158	-0.095	-0.001
497	A	650	HOH	0	-0.039	-0.023	48.569	0.000	0.000	0.000	0.000	0.000	0.000
498	A	651	HOH	0	-0.042	-0.032	21.527	-0.003	-0.003	0.000	0.000	0.000	0.000
499	A	652	HOH	0	0.003	0.008	21.424	-0.006	-0.006	0.000	0.000	0.000	0.000
500	A	653	HOH	0	-0.033	-0.020	41.745	0.000	0.000	0.000	0.000	0.000	0.000
501	A	654	HOH	0	-0.013	-0.011	39.485	0.000	0.000	0.000	0.000	0.000	0.000
502	A	655	HOH	0	-0.033	-0.063	33.737	-0.002	-0.002	0.000	0.000	0.000	0.000
503	A	656	HOH	0	-0.042	-0.037	28.449	0.004	0.004	0.000	0.000	0.000	0.000
504	A	658	HOH	0	-0.018	-0.022	28.914	0.000	0.000	0.000	0.000	0.000	0.000
505	A	659	HOH	0	-0.052	-0.029	31.254	0.003	0.003	0.000	0.000	0.000	0.000
506	A	660	HOH	0	-0.063	-0.045	46.963	0.001	0.001	0.000	0.000	0.000	0.000
507	A	661	HOH	0	-0.028	-0.048	44.745	-0.001	-0.001	0.000	0.000	0.000	0.000
508	A	663	HOH	0	0.011	0.009	42.155	-0.001	-0.001	0.000	0.000	0.000	0.000
509	A	665	HOH	0	-0.041	-0.069	16.291	-0.006	-0.006	0.000	0.000	0.000	0.000
510	A	666	HOH	0	0.037	0.024	33.627	-0.001	-0.001	0.000	0.000	0.000	0.000
511	A	667	HOH	0	-0.020	-0.029	43.609	0.001	0.001	0.000	0.000	0.000	0.000
512	A	668	HOH	0	-0.005	-0.026	41.431	-0.001	-0.001	0.000	0.000	0.000	0.000
513	A	669	HOH	0	-0.068	-0.043	11.756	0.013	0.013	0.000	0.000	0.000	0.000
514	A	670	HOH	0	-0.042	-0.028	39.250	0.001	0.001	0.000	0.000	0.000	0.000
515	A	671	HOH	0	-0.052	-0.038	27.504	0.000	0.000	0.000	0.000	0.000	0.000
516	A	672	HOH	0	0.003	0.007	43.640	-0.001	-0.001	0.000	0.000	0.000	0.000
517	A	673	HOH	0	-0.049	-0.033	27.574	-0.001	-0.001	0.000	0.000	0.000	0.000
518	A	674	HOH	0	-0.053	-0.038	28.592	0.002	0.002	0.000	0.000	0.000	0.000
519	A	675	HOH	0	-0.023	-0.021	12.386	-0.019	-0.019	0.000	0.000	0.000	0.000
520	A	676	HOH	0	-0.006	-0.012	30.139	0.001	0.001	0.000	0.000	0.000	0.000
521	A	677	HOH	0	-0.031	-0.021	44.712	0.001	0.001	0.000	0.000	0.000	0.000
522	A	678	HOH	0	-0.052	-0.031	31.848	0.001	0.001	0.000	0.000	0.000	0.000
523	A	679	HOH	0	-0.050	-0.054	28.220	-0.002	-0.002	0.000	0.000	0.000	0.000
524	A	681	HOH	0	-0.064	-0.043	29.798	0.001	0.001	0.000	0.000	0.000	0.000
525	A	682	HOH	0	-0.051	-0.043	46.707	0.000	0.000	0.000	0.000	0.000	0.000
526	A	685	HOH	0	-0.020	-0.020	45.839	0.001	0.001	0.000	0.000	0.000	0.000
527	A	686	HOH	0	0.021	0.031	27.812	0.001	0.001	0.000	0.000	0.000	0.000
528	A	687	HOH	0	-0.057	-0.035	42.955	0.000	0.000	0.000	0.000	0.000	0.000
529	A	688	HOH	0	-0.022	-0.025	9.346	0.027	0.027	0.000	0.000	0.000	0.000
530	A	689	HOH	0	-0.014	-0.030	40.535	0.000	0.000	0.000	0.000	0.000	0.000
531	A	690	HOH	0	0.002	0.005	32.117	-0.001	-0.001	0.000	0.000	0.000	0.000
532	A	691	HOH	0	-0.022	-0.018	48.130	0.000	0.000	0.000	0.000	0.000	0.000
533	A	692	HOH	0	0.021	0.019	39.003	-0.001	-0.001	0.000	0.000	0.000	0.000
534	A	693	HOH	0	-0.043	-0.032	11.014	0.016	0.016	0.000	0.000	0.000	0.000
535	A	694	HOH	0	0.019	0.015	28.638	0.001	0.001	0.000	0.000	0.000	0.000
536	A	696	HOH	0	0.017	0.013	30.216	-0.002	-0.002	0.000	0.000	0.000	0.000
537	A	697	HOH	0	-0.043	-0.048	49.486	0.000	0.000	0.000	0.000	0.000	0.000
538	A	699	HOH	0	0.031	0.016	53.017	0.000	0.000	0.000	0.000	0.000	0.000
539	A	700	HOH	0	-0.004	0.015	41.502	0.000	0.000	0.000	0.000	0.000	0.000
540	A	701	HOH	0	0.010	0.008	49.309	0.000	0.000	0.000	0.000	0.000	0.000
541	A	703	HOH	0	0.003	-0.017	23.148	0.002	0.002	0.000	0.000	0.000	0.000
542	A	704	HOH	0	0.016	0.007	29.295	-0.001	-0.001	0.000	0.000	0.000	0.000
543	A	705	HOH	0	0.037	0.027	51.331	-0.001	-0.001	0.000	0.000	0.000	0.000
544	A	706	HOH	0	-0.039	-0.045	23.182	0.002	0.002	0.000	0.000	0.000	0.000
545	A	707	HOH	0	-0.073	-0.071	15.618	-0.013	-0.013	0.000	0.000	0.000	0.000
546	A	708	HOH	0	-0.038	-0.027	44.364	0.000	0.000	0.000	0.000	0.000	0.000
547	A	709	HOH	0	-0.024	-0.012	30.817	0.002	0.002	0.000	0.000	0.000	0.000
548	A	710	HOH	0	0.029	0.018	31.519	-0.001	-0.001	0.000	0.000	0.000	0.000
549	A	712	HOH	0	-0.051	-0.055	44.723	0.001	0.001	0.000	0.000	0.000	0.000
550	A	713	HOH	0	-0.034	-0.054	45.507	0.000	0.000	0.000	0.000	0.000	0.000
551	A	714	HOH	0	-0.023	-0.018	46.526	0.001	0.001	0.000	0.000	0.000	0.000
552	A	716	HOH	0	0.004	0.001	38.736	-0.001	-0.001	0.000	0.000	0.000	0.000
553	A	717	HOH	0	-0.038	-0.024	45.555	0.000	0.000	0.000	0.000	0.000	0.000
554	A	718	HOH	0	-0.038	-0.027	41.873	0.000	0.000	0.000	0.000	0.000	0.000
555	A	719	HOH	0	-0.060	-0.033	38.382	0.000	0.000	0.000	0.000	0.000	0.000
556	A	720	HOH	0	-0.003	-0.001	30.881	0.001	0.001	0.000	0.000	0.000	0.000
557	A	721	HOH	0	-0.001	0.000	37.342	0.000	0.000	0.000	0.000	0.000	0.000
558	A	722	HOH	0	-0.034	-0.021	43.447	0.001	0.001	0.000	0.000	0.000	0.000
559	A	723	HOH	0	0.004	0.004	21.770	-0.006	-0.006	0.000	0.000	0.000	0.000
560	A	724	HOH	0	-0.007	-0.008	20.725	-0.001	-0.001	0.000	0.000	0.000	0.000
561	A	725	HOH	0	-0.015	-0.029	39.440	0.001	0.001	0.000	0.000	0.000	0.000
562	A	729	HOH	0	-0.006	-0.014	22.198	-0.003	-0.003	0.000	0.000	0.000	0.000
563	A	732	HOH	0	-0.039	-0.023	9.601	-0.007	-0.007	0.000	0.000	0.000	0.000
564	A	733	HOH	0	-0.038	-0.036	6.479	0.010	0.010	0.000	0.000	0.000	0.000
565	A	734	HOH	0	-0.005	-0.017	46.013	-0.001	-0.001	0.000	0.000	0.000	0.000
566	A	735	HOH	0	-0.061	-0.051	40.739	0.000	0.000	0.000	0.000	0.000	0.000
567	A	736	HOH	0	-0.051	-0.036	34.963	0.001	0.001	0.000	0.000	0.000	0.000
568	A	740	HOH	0	-0.013	-0.018	26.425	0.002	0.002	0.000	0.000	0.000	0.000
569	A	741	HOH	0	0.024	0.011	32.829	-0.001	-0.001	0.000	0.000	0.000	0.000
570	A	742	HOH	0	-0.021	-0.025	41.666	0.000	0.000	0.000	0.000	0.000	0.000
571	A	743	HOH	0	-0.076	-0.082	48.191	0.000	0.000	0.000	0.000	0.000	0.000
572	A	745	HOH	0	0.036	0.022	22.276	-0.006	-0.006	0.000	0.000	0.000	0.000
573	A	747	HOH	0	-0.038	-0.017	24.815	0.003	0.003	0.000	0.000	0.000	0.000
574	A	749	HOH	0	-0.039	-0.033	7.731	-0.010	-0.010	0.000	0.000	0.000	0.000
575	A	750	HOH	0	0.004	0.010	43.868	0.001	0.001	0.000	0.000	0.000	0.000
576	A	752	HOH	0	-0.004	-0.004	12.040	0.013	0.013	0.000	0.000	0.000	0.000
577	A	753	HOH	0	0.038	0.027	7.002	0.006	0.006	0.000	0.000	0.000	0.000
578	A	754	HOH	0	0.002	-0.007	21.741	0.004	0.004	0.000	0.000	0.000	0.000
579	A	755	HOH	0	-0.019	-0.013	41.739	0.000	0.000	0.000	0.000	0.000	0.000
580	A	756	HOH	0	-0.018	-0.029	51.050	0.000	0.000	0.000	0.000	0.000	0.000
581	A	757	HOH	0	-0.022	-0.039	28.878	-0.002	-0.002	0.000	0.000	0.000	0.000
582	A	759	HOH	0	-0.025	-0.018	25.863	-0.001	-0.001	0.000	0.000	0.000	0.000
583	A	760	HOH	0	0.007	0.009	28.583	-0.002	-0.002	0.000	0.000	0.000	0.000
584	A	763	HOH	0	-0.064	-0.065	41.877	0.000	0.000	0.000	0.000	0.000	0.000
585	A	764	HOH	0	-0.039	-0.020	25.929	0.003	0.003	0.000	0.000	0.000	0.000
586	A	765	HOH	0	0.012	0.004	47.608	0.000	0.000	0.000	0.000	0.000	0.000
587	A	766	HOH	0	-0.042	-0.032	45.512	0.000	0.000	0.000	0.000	0.000	0.000
588	A	768	HOH	0	-0.018	-0.014	16.077	0.010	0.010	0.000	0.000	0.000	0.000
589	A	769	HOH	0	0.022	0.006	33.358	0.001	0.001	0.000	0.000	0.000	0.000
590	A	770	HOH	0	0.005	0.006	31.871	0.002	0.002	0.000	0.000	0.000	0.000
591	A	772	HOH	0	-0.036	-0.040	37.497	0.001	0.001	0.000	0.000	0.000	0.000
592	A	773	HOH	0	-0.004	0.004	40.254	0.000	0.000	0.000	0.000	0.000	0.000
593	A	775	HOH	0	-0.051	-0.077	10.323	0.040	0.040	0.000	0.000	0.000	0.000
594	A	778	HOH	0	0.008	-0.001	41.715	0.000	0.000	0.000	0.000	0.000	0.000
595	A	779	HOH	0	0.000	-0.004	45.520	0.000	0.000	0.000	0.000	0.000	0.000
596	A	780	HOH	0	0.006	-0.001	2.503	4.230	1.563	2.756	0.864	-0.953	-0.006
597	A	781	HOH	0	0.033	0.025	8.253	0.045	0.045	0.000	0.000	0.000	0.000
598	A	782	HOH	0	-0.002	-0.003	47.102	0.001	0.001	0.000	0.000	0.000	0.000
599	A	783	HOH	0	-0.005	-0.010	51.790	0.000	0.000	0.000	0.000	0.000	0.000
600	A	784	HOH	0	-0.023	-0.020	38.540	0.001	0.001	0.000	0.000	0.000	0.000
601	A	785	HOH	0	-0.032	-0.018	43.702	-0.001	-0.001	0.000	0.000	0.000	0.000
602	A	786	HOH	0	-0.022	-0.010	45.696	0.000	0.000	0.000	0.000	0.000	0.000
603	A	788	HOH	0	-0.022	-0.022	42.119	0.001	0.001	0.000	0.000	0.000	0.000
604	A	789	HOH	0	-0.008	-0.017	41.797	0.000	0.000	0.000	0.000	0.000	0.000
605	A	791	HOH	0	-0.004	-0.018	43.328	0.000	0.000	0.000	0.000	0.000	0.000
606	A	792	HOH	0	-0.020	-0.020	42.695	-0.001	-0.001	0.000	0.000	0.000	0.000
607	A	793	HOH	0	-0.032	-0.030	43.375	0.001	0.001	0.000	0.000	0.000	0.000
608	A	796	HOH	0	-0.023	-0.016	39.360	0.000	0.000	0.000	0.000	0.000	0.000
609	A	797	HOH	0	-0.062	-0.057	30.168	0.002	0.002	0.000	0.000	0.000	0.000
610	A	798	HOH	0	0.061	0.034	35.248	0.000	0.000	0.000	0.000	0.000	0.000
611	A	799	HOH	0	-0.054	-0.039	43.318	0.000	0.000	0.000	0.000	0.000	0.000
612	A	800	HOH	0	-0.004	-0.011	40.852	-0.001	-0.001	0.000	0.000	0.000	0.000
613	A	801	HOH	0	-0.001	-0.006	20.994	0.006	0.006	0.000	0.000	0.000	0.000
614	A	802	HOH	0	-0.011	-0.018	30.330	-0.003	-0.003	0.000	0.000	0.000	0.000
615	A	803	HOH	0	-0.017	-0.010	47.067	0.001	0.001	0.000	0.000	0.000	0.000
616	A	804	HOH	0	0.010	0.023	38.748	0.000	0.000	0.000	0.000	0.000	0.000
617	A	805	HOH	0	0.026	0.045	35.548	-0.002	-0.002	0.000	0.000	0.000	0.000
618	A	806	HOH	0	-0.018	-0.020	36.296	0.001	0.001	0.000	0.000	0.000	0.000
619	A	807	HOH	0	0.053	0.052	41.874	0.000	0.000	0.000	0.000	0.000	0.000
620	A	808	HOH	0	-0.044	-0.035	18.038	0.007	0.007	0.000	0.000	0.000	0.000
621	A	809	HOH	0	-0.040	-0.027	17.763	0.007	0.007	0.000	0.000	0.000	0.000
622	A	811	HOH	0	-0.008	-0.015	30.973	0.000	0.000	0.000	0.000	0.000	0.000
623	A	812	HOH	0	0.011	0.007	35.433	-0.001	-0.001	0.000	0.000	0.000	0.000
624	A	813	HOH	0	-0.014	-0.011	32.588	0.000	0.000	0.000	0.000	0.000	0.000
625	A	814	HOH	0	-0.058	-0.053	43.210	0.001	0.001	0.000	0.000	0.000	0.000
626	A	815	HOH	0	-0.071	-0.069	33.051	0.000	0.000	0.000	0.000	0.000	0.000
627	A	816	HOH	0	-0.038	-0.029	14.266	0.009	0.009	0.000	0.000	0.000	0.000
628	A	817	HOH	0	-0.003	-0.004	19.611	-0.004	-0.004	0.000	0.000	0.000	0.000
629	A	818	HOH	0	-0.027	-0.030	23.487	-0.003	-0.003	0.000	0.000	0.000	0.000
630	A	819	HOH	0	-0.027	-0.014	29.573	0.002	0.002	0.000	0.000	0.000	0.000
631	A	821	HOH	0	0.005	0.001	34.247	-0.001	-0.001	0.000	0.000	0.000	0.000
632	A	822	HOH	0	-0.060	-0.096	34.850	-0.001	-0.001	0.000	0.000	0.000	0.000
633	A	823	HOH	0	-0.045	-0.028	36.418	0.001	0.001	0.000	0.000	0.000	0.000
634	A	824	HOH	0	-0.013	-0.014	39.093	0.000	0.000	0.000	0.000	0.000	0.000
635	A	826	HOH	0	-0.055	-0.055	38.464	-0.001	-0.001	0.000	0.000	0.000	0.000
636	A	827	HOH	0	-0.049	-0.057	45.229	-0.001	-0.001	0.000	0.000	0.000	0.000
637	A	829	HOH	0	0.018	0.040	47.105	-0.001	-0.001	0.000	0.000	0.000	0.000
638	A	834	HOH	0	-0.051	-0.026	29.303	-0.001	-0.001	0.000	0.000	0.000	0.000
639	A	835	HOH	0	-0.025	-0.025	49.140	0.000	0.000	0.000	0.000	0.000	0.000
640	A	836	HOH	0	0.028	0.011	27.076	0.002	0.002	0.000	0.000	0.000	0.000
641	A	838	HOH	0	-0.019	-0.026	24.188	-0.003	-0.003	0.000	0.000	0.000	0.000
642	A	839	HOH	0	0.041	0.050	46.111	0.001	0.001	0.000	0.000	0.000	0.000
643	A	840	HOH	0	-0.057	-0.041	28.773	-0.002	-0.002	0.000	0.000	0.000	0.000
644	A	841	HOH	0	-0.091	-0.059	50.719	0.000	0.000	0.000	0.000	0.000	0.000
645	A	842	HOH	0	0.002	0.011	43.742	0.000	0.000	0.000	0.000	0.000	0.000
646	A	843	HOH	0	-0.017	-0.008	25.705	0.003	0.003	0.000	0.000	0.000	0.000
647	A	844	HOH	0	-0.042	-0.023	28.817	0.002	0.002	0.000	0.000	0.000	0.000
648	A	845	HOH	0	-0.007	-0.008	37.409	0.000	0.000	0.000	0.000	0.000	0.000
649	A	846	HOH	0	-0.003	-0.002	32.928	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:5:ACE)