FMO DATABASE

FMODB ID: XM91Z

Calculation Name: 4GHN-A-Xray34

Preferred Name:

Target Type:

Ligand Name: glycerol

ligand 3-letter code: GOL

PDB ID: 4GHN

Chain ID: A

ChEMBL ID:

UniProt ID: A7UY07

Base Structure: X-ray

Registration Date: 2018-09-07

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	715
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-8765564.053829
FMO2-HF: Nuclear repulsion	8582600.164581
FMO2-HF: Total energy	-182963.889248
FMO2-MP2: Total energy	-183485.91599

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:31:ACE)

Summations of interaction energy for fragment #1(A:31: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.
2.424	3.393	-0.011	-0.387	-0.571	0

Interaction energy analysis for fragmet #1(A:31:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.043 / q_NPA : 0.012

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].
3	A	33	TYR	0	-0.021	-0.035	3.846	0.552	1.502	-0.010	-0.386	-0.554
4	A	34	ASN	0	-0.013	-0.013	6.670	0.075	0.075	0.000	0.000	0.000
5	A	35	ASP	-1	-0.882	-0.911	9.426	-0.237	-0.237	0.000	0.000	0.000
6	A	36	LYS	1	0.918	0.961	11.253	0.072	0.072	0.000	0.000	0.000
7	A	37	GLN	0	0.011	-0.002	12.620	-0.018	-0.018	0.000	0.000	0.000
8	A	38	ILE	0	0.002	0.010	14.114	0.014	0.014	0.000	0.000	0.000
9	A	39	ASP	-1	-0.936	-0.958	16.353	-0.090	-0.090	0.000	0.000	0.000
10	A	40	VAL	0	-0.031	-0.031	18.117	0.009	0.009	0.000	0.000	0.000
11	A	41	GLU	-1	-0.775	-0.821	20.669	0.000	0.000	0.000	0.000	0.000
12	A	42	ASN	0	-0.055	-0.046	23.380	0.006	0.006	0.000	0.000	0.000
13	A	43	PHE	0	-0.038	-0.019	24.628	-0.002	-0.002	0.000	0.000	0.000
14	A	44	TYR	0	0.034	-0.006	28.052	-0.001	-0.001	0.000	0.000	0.000
15	A	45	ILE	0	0.005	0.001	27.594	0.002	0.002	0.000	0.000	0.000
16	A	46	ALA	0	0.007	0.017	30.040	0.003	0.003	0.000	0.000	0.000
17	A	47	GLU	-1	-0.876	-0.931	31.873	0.007	0.007	0.000	0.000	0.000
18	A	48	LEU	0	-0.053	-0.004	26.313	-0.001	-0.001	0.000	0.000	0.000
19	A	49	PRO	0	-0.012	-0.008	26.362	0.000	0.000	0.000	0.000	0.000
20	A	50	LEU	0	-0.024	0.015	24.530	0.000	0.000	0.000	0.000	0.000
21	A	51	THR	0	0.057	0.021	28.257	-0.002	-0.002	0.000	0.000	0.000
22	A	52	PRO	0	0.097	0.024	29.605	0.005	0.005	0.000	0.000	0.000
23	A	53	SER	0	-0.080	-0.032	30.453	0.005	0.005	0.000	0.000	0.000
24	A	54	GLN	0	-0.007	-0.001	26.178	0.001	0.001	0.000	0.000	0.000
25	A	55	PHE	0	0.000	0.019	25.425	0.006	0.006	0.000	0.000	0.000
26	A	56	GLU	-1	-0.786	-0.884	24.634	0.113	0.113	0.000	0.000	0.000
27	A	57	GLU	-1	-0.893	-0.948	22.833	0.103	0.103	0.000	0.000	0.000
28	A	58	ASP	-1	-0.682	-0.765	20.919	0.105	0.105	0.000	0.000	0.000
29	A	59	PHE	0	0.019	0.007	19.770	0.014	0.014	0.000	0.000	0.000
30	A	60	LYS	1	0.912	0.963	19.205	-0.120	-0.120	0.000	0.000	0.000
31	A	61	GLU	-1	-0.785	-0.886	15.435	0.198	0.198	0.000	0.000	0.000
32	A	62	ILE	0	-0.023	-0.009	14.970	0.030	0.030	0.000	0.000	0.000
33	A	63	HIS	0	0.017	0.019	14.652	0.012	0.012	0.000	0.000	0.000
34	A	64	GLN	0	-0.025	-0.004	12.110	-0.040	-0.040	0.000	0.000	0.000
35	A	65	ILE	0	-0.014	0.000	10.309	0.095	0.095	0.000	0.000	0.000
36	A	66	VAL	0	0.018	0.003	9.769	0.065	0.065	0.000	0.000	0.000
37	A	67	MET	0	-0.039	-0.015	10.558	0.025	0.025	0.000	0.000	0.000
38	A	68	GLU	-1	-0.887	-0.929	7.088	0.838	0.838	0.000	0.000	0.000
39	A	69	ASN	0	-0.017	0.010	5.612	0.417	0.417	0.000	0.000	0.000
40	A	70	TYR	0	-0.038	-0.023	6.843	-0.190	-0.190	0.000	0.000	0.000
41	A	71	SER	0	0.008	-0.013	8.068	0.097	0.097	0.000	0.000	0.000
42	A	72	LEU	0	0.001	-0.001	9.438	-0.011	-0.011	0.000	0.000	0.000
43	A	73	TYR	0	0.030	0.009	10.572	-0.054	-0.054	0.000	0.000	0.000
44	A	74	GLN	0	-0.007	0.010	10.786	-0.055	-0.055	0.000	0.000	0.000
45	A	75	ALA	0	0.020	0.009	14.356	-0.022	-0.022	0.000	0.000	0.000
46	A	76	LYS	1	0.826	0.918	16.223	-0.043	-0.043	0.000	0.000	0.000
47	A	77	HIS	0	-0.052	-0.014	18.117	-0.017	-0.017	0.000	0.000	0.000
48	A	78	LEU	0	0.027	0.032	17.168	-0.003	-0.003	0.000	0.000	0.000
49	A	79	ASN	0	0.022	0.019	19.451	0.031	0.031	0.000	0.000	0.000
50	A	80	MET	0	0.050	0.013	15.134	-0.022	-0.022	0.000	0.000	0.000
51	A	81	ASP	-1	-0.868	-0.922	19.272	0.189	0.189	0.000	0.000	0.000
52	A	82	SER	0	-0.028	-0.033	21.511	-0.007	-0.007	0.000	0.000	0.000
53	A	83	LEU	0	0.019	0.031	19.645	-0.009	-0.009	0.000	0.000	0.000
54	A	84	TYR	0	0.059	0.024	19.790	-0.006	-0.006	0.000	0.000	0.000
55	A	85	GLN	0	0.015	0.004	21.797	-0.016	-0.016	0.000	0.000	0.000
56	A	86	ALA	0	-0.038	-0.002	25.180	-0.008	-0.008	0.000	0.000	0.000
57	A	87	CYS	0	-0.006	0.001	23.518	-0.010	-0.010	0.000	0.000	0.000
58	A	88	ASP	-1	-0.822	-0.909	23.981	0.107	0.107	0.000	0.000	0.000
59	A	89	ALA	0	-0.039	-0.011	25.694	-0.007	-0.007	0.000	0.000	0.000
60	A	90	ARG	1	0.815	0.881	28.680	-0.061	-0.061	0.000	0.000	0.000
61	A	91	VAL	0	0.037	0.027	24.825	-0.007	-0.007	0.000	0.000	0.000
62	A	92	ARG	1	0.784	0.865	26.703	-0.104	-0.104	0.000	0.000	0.000
63	A	93	GLN	0	-0.046	-0.013	30.526	-0.006	-0.006	0.000	0.000	0.000
64	A	94	ALA	0	-0.052	-0.001	30.563	-0.005	-0.005	0.000	0.000	0.000
65	A	95	GLN	0	-0.025	-0.016	32.538	0.000	0.000	0.000	0.000	0.000
66	A	96	THR	0	0.035	0.045	34.302	-0.002	-0.002	0.000	0.000	0.000
67	A	97	THR	0	0.027	-0.024	30.204	0.003	0.003	0.000	0.000	0.000
68	A	98	THR	0	0.015	0.003	30.058	0.001	0.001	0.000	0.000	0.000
69	A	99	ASP	-1	-0.847	-0.928	31.095	0.038	0.038	0.000	0.000	0.000
70	A	100	TYR	0	0.008	-0.033	22.615	0.004	0.004	0.000	0.000	0.000
71	A	101	GLY	0	0.036	0.010	26.282	0.005	0.005	0.000	0.000	0.000
72	A	102	LEU	0	-0.029	-0.015	26.449	0.000	0.000	0.000	0.000	0.000
73	A	103	ILE	0	-0.029	0.008	25.029	0.001	0.001	0.000	0.000	0.000
74	A	104	VAL	0	0.002	0.005	21.092	0.006	0.006	0.000	0.000	0.000
75	A	105	GLN	0	-0.002	0.023	22.367	0.004	0.004	0.000	0.000	0.000
76	A	106	GLU	-1	-0.753	-0.830	23.870	0.046	0.046	0.000	0.000	0.000
77	A	107	TYR	0	0.019	-0.026	16.743	0.000	0.000	0.000	0.000	0.000
78	A	108	ILE	0	0.026	0.018	17.061	0.007	0.007	0.000	0.000	0.000
79	A	109	SER	0	-0.009	-0.001	19.781	-0.006	-0.006	0.000	0.000	0.000
80	A	110	ALA	0	-0.036	0.008	22.058	-0.005	-0.005	0.000	0.000	0.000
81	A	111	LEU	0	0.010	0.006	15.306	0.008	0.008	0.000	0.000	0.000
82	A	112	GLN	0	-0.036	0.014	18.309	-0.003	-0.003	0.000	0.000	0.000
83	A	113	CYS	0	0.011	0.027	16.807	-0.012	-0.012	0.000	0.000	0.000
84	A	114	ALA	0	0.022	0.015	19.067	0.001	0.001	0.000	0.000	0.000
85	A	115	HIS	0	-0.056	-0.013	16.581	-0.015	-0.015	0.000	0.000	0.000
86	A	116	ALA	0	-0.013	0.004	15.738	-0.009	-0.009	0.000	0.000	0.000
87	A	117	ILE	0	-0.018	-0.014	16.853	0.004	0.004	0.000	0.000	0.000
88	A	118	THR	0	0.013	-0.018	18.472	0.002	0.002	0.000	0.000	0.000
89	A	119	CYS	0	-0.094	-0.028	19.774	-0.013	-0.013	0.000	0.000	0.000
90	A	120	TYR	0	0.064	0.048	22.453	-0.002	-0.002	0.000	0.000	0.000
91	A	121	LYS	1	0.906	0.963	25.899	0.006	0.006	0.000	0.000	0.000
92	A	122	ARG	1	0.877	0.943	28.463	0.010	0.010	0.000	0.000	0.000
93	A	123	TYR	0	-0.044	-0.036	31.810	-0.003	-0.003	0.000	0.000	0.000
94	A	124	THR	0	-0.022	-0.047	34.971	0.000	0.000	0.000	0.000	0.000
95	A	125	ALA	0	0.033	0.022	37.000	0.000	0.000	0.000	0.000	0.000
96	A	126	ASN	0	-0.053	-0.016	36.802	-0.002	-0.002	0.000	0.000	0.000
97	A	127	GLN	0	0.022	0.022	38.267	-0.001	-0.001	0.000	0.000	0.000
98	A	128	ARG	1	0.894	0.963	36.429	0.024	0.024	0.000	0.000	0.000
99	A	129	VAL	0	0.004	-0.002	37.615	0.002	0.002	0.000	0.000	0.000
100	A	130	ALA	0	0.003	0.016	38.860	-0.002	-0.002	0.000	0.000	0.000
101	A	131	PHE	0	0.000	-0.016	35.772	0.002	0.002	0.000	0.000	0.000
102	A	132	ILE	0	-0.004	0.011	38.986	-0.001	-0.001	0.000	0.000	0.000
103	A	133	GLU	-1	-0.720	-0.841	41.636	-0.005	-0.005	0.000	0.000	0.000
104	A	134	ASP	-1	-0.787	-0.878	39.339	0.003	0.003	0.000	0.000	0.000
105	A	135	PHE	0	-0.056	0.019	41.073	0.002	0.002	0.000	0.000	0.000
106	A	136	LEU	0	-0.014	-0.009	39.248	-0.001	-0.001	0.000	0.000	0.000
107	A	137	PHE	0	0.000	-0.006	42.383	0.001	0.001	0.000	0.000	0.000
108	A	138	VAL	0	0.033	0.012	42.734	-0.001	-0.001	0.000	0.000	0.000
109	A	139	ASP	-1	-0.767	-0.856	42.022	-0.016	-0.016	0.000	0.000	0.000
110	A	140	LYS	1	0.840	0.917	43.436	0.013	0.013	0.000	0.000	0.000
111	A	141	PRO	0	0.009	0.032	44.866	-0.001	-0.001	0.000	0.000	0.000
112	A	142	ASN	0	0.017	0.022	41.542	0.000	0.000	0.000	0.000	0.000
113	A	143	ASP	-1	-0.846	-0.950	45.414	-0.012	-0.012	0.000	0.000	0.000
114	A	144	TYR	0	-0.027	-0.026	43.331	0.001	0.001	0.000	0.000	0.000
115	A	145	LEU	0	0.010	-0.013	43.115	0.001	0.001	0.000	0.000	0.000
116	A	146	THR	0	-0.021	-0.006	46.880	0.001	0.001	0.000	0.000	0.000
117	A	147	GLU	-1	-0.921	-0.930	49.264	-0.007	-0.007	0.000	0.000	0.000
118	A	148	TYR	0	-0.003	0.017	48.032	0.001	0.001	0.000	0.000	0.000
119	A	149	GLY	0	0.017	0.026	50.803	0.001	0.001	0.000	0.000	0.000
120	A	150	PHE	0	0.013	0.002	46.386	0.000	0.000	0.000	0.000	0.000
121	A	151	GLN	0	-0.001	0.011	50.102	-0.001	-0.001	0.000	0.000	0.000
122	A	152	ASP	-1	-0.715	-0.851	48.018	-0.012	-0.012	0.000	0.000	0.000
123	A	153	LYS	1	0.817	0.903	47.775	0.013	0.013	0.000	0.000	0.000
124	A	154	ASP	-1	-0.705	-0.792	48.400	-0.004	-0.004	0.000	0.000	0.000
125	A	155	ARG	1	0.895	0.957	46.538	0.000	0.000	0.000	0.000	0.000
126	A	156	ILE	0	0.012	0.004	42.281	0.001	0.001	0.000	0.000	0.000
127	A	157	ILE	0	-0.030	-0.010	45.033	0.000	0.000	0.000	0.000	0.000
128	A	158	ALA	0	0.003	-0.009	44.933	0.001	0.001	0.000	0.000	0.000
129	A	159	ILE	0	0.025	0.023	39.988	-0.001	-0.001	0.000	0.000	0.000
130	A	160	ASN	0	-0.029	-0.023	40.983	0.000	0.000	0.000	0.000	0.000
131	A	161	GLY	0	0.002	0.004	44.574	0.001	0.001	0.000	0.000	0.000
132	A	162	LEU	0	-0.024	0.013	40.290	0.000	0.000	0.000	0.000	0.000
133	A	163	PRO	0	0.012	-0.004	44.026	-0.001	-0.001	0.000	0.000	0.000
134	A	164	TYR	0	0.000	-0.059	41.051	0.001	0.001	0.000	0.000	0.000
135	A	165	LYS	1	0.874	0.947	40.015	-0.003	-0.003	0.000	0.000	0.000
136	A	166	GLN	0	-0.022	-0.026	38.907	0.003	0.003	0.000	0.000	0.000
137	A	167	TRP	0	0.008	0.002	35.598	0.001	0.001	0.000	0.000	0.000
138	A	168	ILE	0	0.008	-0.005	34.658	0.001	0.001	0.000	0.000	0.000
139	A	169	GLU	-1	-0.868	-0.931	34.342	0.017	0.017	0.000	0.000	0.000
140	A	170	GLN	0	-0.034	0.006	33.869	0.003	0.003	0.000	0.000	0.000
141	A	171	ASN	0	-0.011	-0.020	32.911	0.003	0.003	0.000	0.000	0.000
142	A	172	GLU	-1	-0.855	-0.932	29.763	0.014	0.014	0.000	0.000	0.000
143	A	173	LYS	1	0.802	0.909	27.989	-0.033	-0.033	0.000	0.000	0.000
144	A	174	TYR	0	-0.039	-0.035	26.982	0.005	0.005	0.000	0.000	0.000
145	A	175	THR	0	-0.037	-0.012	26.726	-0.003	-0.003	0.000	0.000	0.000
146	A	176	GLU	-1	-0.736	-0.811	21.288	0.011	0.011	0.000	0.000	0.000
147	A	177	ALA	0	-0.030	-0.014	23.023	-0.010	-0.010	0.000	0.000	0.000
148	A	178	SER	0	0.014	-0.013	19.742	0.008	0.008	0.000	0.000	0.000
149	A	179	THR	0	-0.031	0.008	22.382	0.005	0.005	0.000	0.000	0.000
150	A	180	VAL	0	0.033	0.009	25.987	0.001	0.001	0.000	0.000	0.000
151	A	181	PRO	0	0.011	0.009	29.204	0.000	0.000	0.000	0.000	0.000
152	A	182	HIS	0	0.053	0.029	25.125	0.003	0.003	0.000	0.000	0.000
153	A	183	ARG	1	0.897	0.957	23.973	-0.021	-0.021	0.000	0.000	0.000
154	A	184	ARG	1	0.938	0.961	28.492	-0.007	-0.007	0.000	0.000	0.000
155	A	185	LEU	0	0.000	0.011	31.243	0.000	0.000	0.000	0.000	0.000
156	A	186	ARG	1	0.843	0.896	22.951	0.024	0.024	0.000	0.000	0.000
157	A	187	THR	0	0.023	0.027	30.428	0.001	0.001	0.000	0.000	0.000
158	A	188	ALA	0	-0.001	0.012	32.278	0.000	0.000	0.000	0.000	0.000
159	A	189	TYR	0	-0.016	-0.029	32.730	0.000	0.000	0.000	0.000	0.000
160	A	190	ASP	-1	-0.755	-0.819	30.739	-0.004	-0.004	0.000	0.000	0.000
161	A	191	ALA	0	0.005	0.006	34.117	0.002	0.002	0.000	0.000	0.000
162	A	192	PHE	0	-0.030	0.001	37.271	0.001	0.001	0.000	0.000	0.000
163	A	193	ARG	1	0.834	0.904	31.333	0.011	0.011	0.000	0.000	0.000
164	A	194	SER	0	0.042	0.028	33.613	0.003	0.003	0.000	0.000	0.000
165	A	195	TYR	0	0.009	-0.004	26.596	-0.002	-0.002	0.000	0.000	0.000
166	A	196	ALA	0	0.036	0.024	31.692	0.000	0.000	0.000	0.000	0.000
167	A	197	ASP	-1	-0.774	-0.853	34.689	0.013	0.013	0.000	0.000	0.000
168	A	198	THR	0	0.044	0.015	37.845	-0.002	-0.002	0.000	0.000	0.000
169	A	199	LEU	0	-0.001	0.020	40.329	-0.002	-0.002	0.000	0.000	0.000
170	A	200	ARG	1	0.809	0.913	36.196	-0.005	-0.005	0.000	0.000	0.000
171	A	201	ASN	0	0.021	0.051	43.179	-0.002	-0.002	0.000	0.000	0.000
172	A	202	TYR	0	0.026	-0.009	40.630	0.001	0.001	0.000	0.000	0.000
173	A	203	THR	0	-0.004	0.014	46.536	0.000	0.000	0.000	0.000	0.000
174	A	204	LEU	0	-0.012	-0.011	47.169	0.000	0.000	0.000	0.000	0.000
175	A	205	LEU	0	-0.010	0.000	50.074	0.001	0.001	0.000	0.000	0.000
176	A	206	ARG	1	0.851	0.887	51.652	0.003	0.003	0.000	0.000	0.000
177	A	207	GLY	0	0.036	0.016	54.170	0.000	0.000	0.000	0.000	0.000
178	A	208	GLY	0	-0.021	-0.009	56.031	0.000	0.000	0.000	0.000	0.000
179	A	209	ASP	-1	-0.929	-0.917	57.534	0.000	0.000	0.000	0.000	0.000
180	A	210	THR	0	-0.034	-0.037	53.186	0.000	0.000	0.000	0.000	0.000
181	A	211	LEU	0	-0.053	-0.003	52.885	0.000	0.000	0.000	0.000	0.000
182	A	212	THR	0	-0.004	-0.018	49.815	0.000	0.000	0.000	0.000	0.000
183	A	213	VAL	0	0.009	0.043	48.783	0.000	0.000	0.000	0.000	0.000
184	A	214	THR	0	0.020	0.005	47.355	0.001	0.001	0.000	0.000	0.000
185	A	215	LEU	0	-0.012	0.005	43.045	-0.001	-0.001	0.000	0.000	0.000
186	A	216	PRO	0	0.007	0.010	43.974	0.001	0.001	0.000	0.000	0.000
187	A	217	LEU	0	-0.074	-0.003	37.820	-0.002	-0.002	0.000	0.000	0.000
188	A	218	LYS	1	0.967	1.003	39.919	0.004	0.004	0.000	0.000	0.000
189	A	219	GLN	0	0.068	0.048	36.338	0.002	0.002	0.000	0.000	0.000
190	A	220	ARG	1	0.914	0.947	32.764	0.021	0.021	0.000	0.000	0.000
191	A	221	ASP	-1	-0.903	-0.945	35.548	-0.013	-0.013	0.000	0.000	0.000
192	A	222	TYR	0	0.011	0.018	37.091	0.000	0.000	0.000	0.000	0.000
193	A	223	PHE	0	-0.036	-0.008	38.418	0.000	0.000	0.000	0.000	0.000
194	A	224	PRO	0	0.060	0.041	38.615	-0.001	-0.001	0.000	0.000	0.000
195	A	225	ASP	-1	-0.903	-0.943	34.771	-0.030	-0.030	0.000	0.000	0.000
196	A	226	ASN	0	-0.052	-0.035	33.913	0.001	0.001	0.000	0.000	0.000
197	A	227	GLU	-1	-0.881	-0.932	36.299	-0.041	-0.041	0.000	0.000	0.000
198	A	228	GLU	-1	-0.899	-0.921	36.699	-0.034	-0.034	0.000	0.000	0.000
199	A	229	GLN	0	0.051	0.036	37.679	-0.004	-0.004	0.000	0.000	0.000
200	A	230	THR	0	0.006	-0.020	33.075	0.000	0.000	0.000	0.000	0.000
201	A	231	VAL	0	-0.052	-0.025	35.150	-0.001	-0.001	0.000	0.000	0.000
202	A	232	GLU	-1	-0.854	-0.891	37.541	-0.031	-0.031	0.000	0.000	0.000
203	A	233	SER	0	-0.017	-0.024	40.897	0.000	0.000	0.000	0.000	0.000
204	A	234	ARG	1	0.742	0.905	43.419	0.028	0.028	0.000	0.000	0.000
205	A	235	ILE	0	0.012	0.015	46.536	-0.001	-0.001	0.000	0.000	0.000
206	A	236	LEU	0	0.007	-0.004	46.295	0.001	0.001	0.000	0.000	0.000
207	A	237	GLN	0	0.022	0.014	50.422	-0.001	-0.001	0.000	0.000	0.000
208	A	238	ASP	-1	-0.878	-0.935	53.598	-0.021	-0.021	0.000	0.000	0.000
209	A	239	SER	0	-0.050	-0.015	51.961	-0.001	-0.001	0.000	0.000	0.000
210	A	240	ILE	0	0.007	0.003	46.617	-0.001	-0.001	0.000	0.000	0.000
211	A	241	GLY	0	0.022	0.006	45.370	0.001	0.001	0.000	0.000	0.000
212	A	242	TYR	0	-0.070	-0.033	40.945	0.000	0.000	0.000	0.000	0.000
213	A	243	LEU	0	0.030	0.006	37.176	0.000	0.000	0.000	0.000	0.000
214	A	244	THR	0	-0.016	0.000	37.985	-0.001	-0.001	0.000	0.000	0.000
215	A	245	ILE	0	0.033	0.013	32.096	-0.001	-0.001	0.000	0.000	0.000
216	A	246	LYS	1	0.845	0.904	33.500	0.035	0.035	0.000	0.000	0.000
217	A	247	THR	0	0.025	-0.004	28.889	-0.001	-0.001	0.000	0.000	0.000
218	A	248	MET	0	0.013	0.022	26.090	0.000	0.000	0.000	0.000	0.000
219	A	249	MET	0	-0.009	-0.006	26.274	-0.011	-0.011	0.000	0.000	0.000
220	A	250	ASN	0	0.008	0.017	27.308	0.002	0.002	0.000	0.000	0.000
221	A	251	PRO	0	0.047	0.041	29.801	0.001	0.001	0.000	0.000	0.000
222	A	252	VAL	0	0.060	0.025	29.528	0.001	0.001	0.000	0.000	0.000
223	A	253	MET	0	-0.032	-0.009	30.286	0.001	0.001	0.000	0.000	0.000
224	A	254	GLU	-1	-0.825	-0.916	33.122	-0.071	-0.071	0.000	0.000	0.000
225	A	255	ASP	-1	-0.724	-0.844	35.927	-0.046	-0.046	0.000	0.000	0.000
226	A	256	PHE	0	-0.011	-0.014	35.136	0.003	0.003	0.000	0.000	0.000
227	A	257	LYS	1	0.867	0.922	33.794	0.077	0.077	0.000	0.000	0.000
228	A	258	ALA	0	0.046	0.050	38.784	0.003	0.003	0.000	0.000	0.000
229	A	259	VAL	0	-0.010	0.003	39.969	0.003	0.003	0.000	0.000	0.000
230	A	260	TYR	0	0.012	0.006	39.369	0.003	0.003	0.000	0.000	0.000
231	A	261	PRO	0	0.037	0.010	41.492	0.002	0.002	0.000	0.000	0.000
232	A	262	LYS	1	0.895	0.966	44.684	0.035	0.035	0.000	0.000	0.000
233	A	263	VAL	0	0.019	0.004	42.600	0.002	0.002	0.000	0.000	0.000
234	A	264	LYS	1	0.772	0.914	43.290	0.041	0.041	0.000	0.000	0.000
235	A	265	ASP	-1	-0.673	-0.809	44.547	-0.038	-0.038	0.000	0.000	0.000
236	A	266	LEU	0	-0.004	0.021	47.167	0.002	0.002	0.000	0.000	0.000
237	A	267	PRO	0	0.016	0.038	47.008	-0.002	-0.002	0.000	0.000	0.000
238	A	268	TYR	0	0.037	0.026	45.732	-0.001	-0.001	0.000	0.000	0.000
239	A	269	LEU	0	-0.019	0.005	39.909	0.000	0.000	0.000	0.000	0.000
240	A	270	ILE	0	0.033	0.017	41.056	-0.001	-0.001	0.000	0.000	0.000
241	A	271	ILE	0	0.006	-0.003	35.210	0.000	0.000	0.000	0.000	0.000
242	A	272	ASP	-1	-0.740	-0.844	37.107	-0.033	-0.033	0.000	0.000	0.000
243	A	273	VAL	0	0.004	-0.004	31.433	-0.002	-0.002	0.000	0.000	0.000
244	A	274	ARG	1	0.790	0.854	32.214	0.026	0.026	0.000	0.000	0.000
245	A	275	ARG	1	0.891	0.960	33.626	0.028	0.028	0.000	0.000	0.000
246	A	276	ASN	0	0.008	0.003	28.882	-0.004	-0.004	0.000	0.000	0.000
247	A	277	GLY	0	0.076	0.024	27.529	-0.001	-0.001	0.000	0.000	0.000
248	A	278	GLY	0	0.007	0.029	24.365	-0.003	-0.003	0.000	0.000	0.000
249	A	279	GLY	0	0.019	0.000	23.499	0.006	0.006	0.000	0.000	0.000
250	A	280	ASN	0	-0.002	0.017	22.261	-0.019	-0.019	0.000	0.000	0.000
251	A	281	SER	0	0.089	0.003	19.925	0.006	0.006	0.000	0.000	0.000
252	A	282	MET	0	0.013	0.019	22.043	0.010	0.010	0.000	0.000	0.000
253	A	283	ASN	0	0.003	0.000	23.717	0.005	0.005	0.000	0.000	0.000
254	A	284	GLY	0	0.046	0.026	25.740	0.008	0.008	0.000	0.000	0.000
255	A	285	VAL	0	-0.003	-0.011	23.495	0.007	0.007	0.000	0.000	0.000
256	A	286	ASN	0	0.011	0.010	26.687	0.003	0.003	0.000	0.000	0.000
257	A	287	ILE	0	0.035	0.016	29.480	0.006	0.006	0.000	0.000	0.000
258	A	288	CYS	0	-0.033	-0.005	29.210	0.005	0.005	0.000	0.000	0.000
259	A	289	LYS	1	0.840	0.921	28.909	0.110	0.110	0.000	0.000	0.000
260	A	290	TYR	0	-0.050	-0.036	32.407	0.002	0.002	0.000	0.000	0.000
261	A	291	PHE	0	-0.023	-0.020	34.317	0.006	0.006	0.000	0.000	0.000
262	A	292	ILE	0	0.012	0.035	31.141	0.003	0.003	0.000	0.000	0.000
263	A	293	ARG	1	0.838	0.897	35.147	0.046	0.046	0.000	0.000	0.000
264	A	294	GLU	-1	-0.879	-0.914	33.821	-0.059	-0.059	0.000	0.000	0.000
265	A	295	ALA	0	-0.010	0.002	30.710	-0.003	-0.003	0.000	0.000	0.000
266	A	296	GLN	0	0.000	0.007	27.634	0.008	0.008	0.000	0.000	0.000
267	A	297	PRO	0	0.001	0.012	23.597	-0.006	-0.006	0.000	0.000	0.000
268	A	298	HIS	0	-0.031	-0.026	20.916	-0.006	-0.006	0.000	0.000	0.000
269	A	299	CYS	0	-0.039	-0.015	21.432	-0.017	-0.017	0.000	0.000	0.000
270	A	300	VAL	0	0.011	0.017	16.545	-0.009	-0.009	0.000	0.000	0.000
271	A	301	SER	0	-0.064	-0.048	16.660	-0.050	-0.050	0.000	0.000	0.000
272	A	302	LYS	1	0.863	0.923	18.265	0.185	0.185	0.000	0.000	0.000
273	A	303	SER	0	0.025	0.017	17.876	0.022	0.022	0.000	0.000	0.000
274	A	304	TYR	0	-0.051	-0.033	20.511	0.015	0.015	0.000	0.000	0.000
275	A	305	ILE	0	-0.006	0.001	22.837	0.009	0.009	0.000	0.000	0.000
276	A	306	MET	0	-0.029	-0.009	26.248	0.001	0.001	0.000	0.000	0.000
277	A	307	GLN	0	0.048	0.024	28.539	0.011	0.011	0.000	0.000	0.000
278	A	308	PRO	0	0.032	0.025	32.075	-0.001	-0.001	0.000	0.000	0.000
279	A	309	GLU	-1	-0.740	-0.836	33.788	-0.080	-0.080	0.000	0.000	0.000
280	A	310	ALA	0	0.016	0.011	36.591	0.003	0.003	0.000	0.000	0.000
281	A	311	ASP	-1	-0.910	-0.950	39.746	-0.049	-0.049	0.000	0.000	0.000
282	A	312	ALA	0	-0.066	-0.030	37.694	0.001	0.001	0.000	0.000	0.000
283	A	313	TYR	0	-0.012	-0.004	39.310	0.003	0.003	0.000	0.000	0.000
284	A	314	LYS	1	0.842	0.913	40.436	0.050	0.050	0.000	0.000	0.000
285	A	315	GLY	0	0.053	0.041	43.622	0.002	0.002	0.000	0.000	0.000
286	A	316	LYS	1	0.853	0.942	42.330	0.032	0.032	0.000	0.000	0.000
287	A	317	ILE	0	-0.012	-0.011	37.532	0.001	0.001	0.000	0.000	0.000
288	A	318	TYR	0	0.022	0.008	39.611	0.000	0.000	0.000	0.000	0.000
289	A	319	LEU	0	-0.005	0.002	32.106	-0.002	-0.002	0.000	0.000	0.000
290	A	320	LEU	0	-0.013	-0.007	36.762	0.002	0.002	0.000	0.000	0.000
291	A	321	THR	0	-0.002	-0.013	32.412	-0.003	-0.003	0.000	0.000	0.000
292	A	322	ASP	-1	-0.746	-0.870	32.667	-0.019	-0.019	0.000	0.000	0.000
293	A	323	THR	0	0.005	0.013	30.480	-0.004	-0.004	0.000	0.000	0.000
294	A	324	TYR	0	-0.067	-0.044	29.439	0.001	0.001	0.000	0.000	0.000
295	A	325	THR	0	-0.009	0.001	28.218	-0.002	-0.002	0.000	0.000	0.000
296	A	326	LEU	0	-0.004	-0.003	23.054	0.003	0.003	0.000	0.000	0.000
297	A	327	SER	0	0.046	-0.023	21.004	0.000	0.000	0.000	0.000	0.000
298	A	328	ALA	0	-0.056	-0.009	22.259	-0.002	-0.002	0.000	0.000	0.000
299	A	329	ALA	0	-0.008	0.000	23.356	0.000	0.000	0.000	0.000	0.000
300	A	330	GLU	-1	-0.720	-0.823	24.034	-0.052	-0.052	0.000	0.000	0.000
301	A	331	SER	0	0.023	-0.001	21.678	-0.001	-0.001	0.000	0.000	0.000
302	A	332	PHE	0	-0.041	-0.009	23.789	0.001	0.001	0.000	0.000	0.000
303	A	333	THR	0	0.018	-0.012	27.150	0.005	0.005	0.000	0.000	0.000
304	A	334	LEU	0	0.000	0.003	23.327	0.005	0.005	0.000	0.000	0.000
305	A	335	ASP	-1	-0.692	-0.813	25.225	-0.117	-0.117	0.000	0.000	0.000
306	A	336	MET	0	0.009	0.008	27.732	0.003	0.003	0.000	0.000	0.000
307	A	337	LYS	1	0.835	0.925	30.188	0.046	0.046	0.000	0.000	0.000
308	A	338	GLU	-1	-0.740	-0.843	26.275	-0.077	-0.077	0.000	0.000	0.000
309	A	339	SER	0	0.003	0.013	30.291	0.002	0.002	0.000	0.000	0.000
310	A	340	GLY	0	-0.006	0.004	32.438	0.002	0.002	0.000	0.000	0.000
311	A	341	ASN	0	-0.017	0.000	35.370	0.007	0.007	0.000	0.000	0.000
312	A	342	VAL	0	-0.005	0.008	34.778	0.002	0.002	0.000	0.000	0.000
313	A	343	THR	0	-0.007	0.006	36.510	0.000	0.000	0.000	0.000	0.000
314	A	344	LEU	0	-0.022	-0.021	31.854	0.000	0.000	0.000	0.000	0.000
315	A	345	ILE	0	-0.002	0.000	36.571	0.002	0.002	0.000	0.000	0.000
316	A	346	GLY	0	0.038	0.025	37.369	-0.002	-0.002	0.000	0.000	0.000
317	A	347	GLU	-1	-0.770	-0.841	34.810	-0.014	-0.014	0.000	0.000	0.000
318	A	348	ALA	0	0.014	0.003	30.681	-0.004	-0.004	0.000	0.000	0.000
319	A	349	THR	0	-0.046	-0.031	26.699	0.002	0.002	0.000	0.000	0.000
320	A	350	GLY	0	0.043	0.027	26.738	0.005	0.005	0.000	0.000	0.000
321	A	351	GLY	0	-0.040	-0.023	24.228	0.007	0.007	0.000	0.000	0.000
322	A	352	ASP	-1	-0.734	-0.872	18.338	-0.068	-0.068	0.000	0.000	0.000
323	A	353	THR	0	0.016	-0.001	19.111	-0.015	-0.015	0.000	0.000	0.000
324	A	354	GLY	0	0.023	0.008	17.185	-0.015	-0.015	0.000	0.000	0.000
325	A	355	ASN	0	-0.035	-0.002	12.884	-0.004	-0.004	0.000	0.000	0.000
326	A	356	GLY	0	0.014	0.010	11.351	-0.022	-0.022	0.000	0.000	0.000
327	A	357	PRO	0	-0.017	-0.004	10.733	-0.029	-0.029	0.000	0.000	0.000
328	A	358	ARG	1	0.821	0.893	8.248	0.388	0.388	0.000	0.000	0.000
329	A	359	PRO	0	-0.045	-0.004	11.967	0.048	0.048	0.000	0.000	0.000
330	A	360	PHE	0	0.039	0.011	7.742	-0.021	-0.021	0.000	0.000	0.000
331	A	361	CYS	0	-0.017	-0.016	13.531	-0.013	-0.013	0.000	0.000	0.000
332	A	362	THR	0	-0.031	-0.013	15.638	0.011	0.011	0.000	0.000	0.000
333	A	363	LYS	1	0.922	0.940	16.637	-0.190	-0.190	0.000	0.000	0.000
334	A	364	GLN	0	-0.050	-0.025	19.902	-0.012	-0.012	0.000	0.000	0.000
335	A	365	ARG	1	0.826	0.901	21.153	-0.023	-0.023	0.000	0.000	0.000
336	A	366	THR	0	0.024	0.004	19.540	-0.015	-0.015	0.000	0.000	0.000
337	A	367	TYR	0	-0.037	-0.037	18.113	0.007	0.007	0.000	0.000	0.000
338	A	368	PHE	0	0.028	0.008	13.318	-0.002	-0.002	0.000	0.000	0.000
339	A	369	ARG	1	0.894	0.941	14.421	0.064	0.064	0.000	0.000	0.000
340	A	370	ILE	0	0.047	0.027	10.065	0.021	0.021	0.000	0.000	0.000
341	A	371	PRO	0	-0.014	0.011	11.281	-0.045	-0.045	0.000	0.000	0.000
342	A	372	THR	0	-0.014	-0.002	6.024	-0.024	-0.024	0.000	0.000	0.000
343	A	373	ARG	1	0.876	0.945	6.654	0.302	0.302	0.000	0.000	0.000
344	A	374	GLN	0	0.049	0.020	7.363	0.210	0.210	0.000	0.000	0.000
345	A	375	PRO	0	0.048	0.035	9.941	-0.048	-0.048	0.000	0.000	0.000
346	A	376	ASP	-1	-0.684	-0.789	13.657	-0.230	-0.230	0.000	0.000	0.000
347	A	377	VAL	0	-0.023	-0.002	15.734	0.024	0.024	0.000	0.000	0.000
348	A	378	SER	0	0.014	-0.024	19.420	-0.018	-0.018	0.000	0.000	0.000
349	A	379	SER	0	0.022	-0.016	22.002	-0.002	-0.002	0.000	0.000	0.000
350	A	380	LYS	1	0.856	0.948	23.914	0.071	0.071	0.000	0.000	0.000
351	A	381	GLY	0	0.022	0.028	23.121	0.008	0.008	0.000	0.000	0.000
352	A	382	PHE	0	0.005	0.008	23.751	0.010	0.010	0.000	0.000	0.000
353	A	383	PRO	0	0.058	0.031	20.523	-0.013	-0.013	0.000	0.000	0.000
354	A	384	MET	0	-0.015	0.010	17.739	0.009	0.009	0.000	0.000	0.000
355	A	385	GLU	-1	-0.777	-0.841	17.647	-0.016	-0.016	0.000	0.000	0.000
356	A	386	GLY	0	0.048	0.035	19.709	0.007	0.007	0.000	0.000	0.000
357	A	387	ILE	0	-0.029	-0.011	21.988	0.007	0.007	0.000	0.000	0.000
358	A	388	GLY	0	0.082	0.062	25.189	-0.008	-0.008	0.000	0.000	0.000
359	A	389	ILE	0	-0.011	-0.017	25.799	0.002	0.002	0.000	0.000	0.000
360	A	390	PRO	0	0.008	0.010	28.706	0.001	0.001	0.000	0.000	0.000
361	A	391	PRO	0	0.026	0.033	32.268	-0.004	-0.004	0.000	0.000	0.000
362	A	392	HIS	0	-0.021	-0.017	35.032	0.002	0.002	0.000	0.000	0.000
363	A	393	HIS	0	-0.005	0.010	37.709	0.003	0.003	0.000	0.000	0.000
364	A	394	GLN	0	-0.024	0.011	37.808	0.000	0.000	0.000	0.000	0.000
365	A	395	VAL	0	-0.005	0.005	39.512	0.002	0.002	0.000	0.000	0.000
366	A	396	SER	0	-0.030	-0.037	39.746	-0.001	-0.001	0.000	0.000	0.000
367	A	397	GLN	0	-0.014	-0.005	41.163	-0.001	-0.001	0.000	0.000	0.000
368	A	398	THR	0	0.020	0.023	43.135	0.002	0.002	0.000	0.000	0.000
369	A	399	VAL	0	0.034	-0.002	46.184	-0.001	-0.001	0.000	0.000	0.000
370	A	400	ALA	0	0.015	0.007	47.801	0.000	0.000	0.000	0.000	0.000
371	A	401	ASP	-1	-0.720	-0.816	48.004	-0.013	-0.013	0.000	0.000	0.000
372	A	402	PHE	0	0.024	0.016	44.737	0.000	0.000	0.000	0.000	0.000
373	A	403	MET	0	-0.073	-0.038	47.965	0.000	0.000	0.000	0.000	0.000
374	A	404	LYS	1	0.849	0.935	51.201	0.011	0.011	0.000	0.000	0.000
375	A	405	ASP	-1	-0.832	-0.888	48.968	-0.014	-0.014	0.000	0.000	0.000
376	A	406	GLU	-1	-0.848	-0.905	49.408	-0.016	-0.016	0.000	0.000	0.000
377	A	407	ASP	-1	-0.768	-0.847	43.310	-0.023	-0.023	0.000	0.000	0.000
378	A	408	THR	0	0.011	-0.029	44.388	-0.001	-0.001	0.000	0.000	0.000
379	A	409	VAL	0	0.021	-0.001	39.545	0.000	0.000	0.000	0.000	0.000
380	A	410	LEU	0	-0.013	0.000	42.913	-0.001	-0.001	0.000	0.000	0.000
381	A	411	ASN	0	-0.018	-0.015	44.304	-0.001	-0.001	0.000	0.000	0.000
382	A	412	TYR	0	0.029	0.022	44.119	0.001	0.001	0.000	0.000	0.000
383	A	413	ALA	0	0.009	-0.001	42.947	0.000	0.000	0.000	0.000	0.000
384	A	414	VAL	0	0.002	-0.001	44.950	-0.001	-0.001	0.000	0.000	0.000
385	A	415	GLY	0	0.024	0.015	48.205	0.000	0.000	0.000	0.000	0.000
386	A	416	LEU	0	-0.008	-0.007	43.973	0.000	0.000	0.000	0.000	0.000
387	A	417	ILE	0	-0.076	-0.019	45.487	0.000	0.000	0.000	0.000	0.000
388	A	418	THR	0	-0.068	-0.029	49.020	0.001	0.001	0.000	0.000	0.000
389	A	419	GLU	-1	-0.930	-0.909	49.799	-0.019	-0.019	0.000	0.000	0.000
390	A	420	NME	0	-0.022	0.001	53.262	-0.001	-0.001	0.000	0.000	0.000
391	A	500	GOL	0	-0.074	-0.076	20.691	-0.003	-0.003	0.000	0.000	0.000
392	A	501	GOL	0	-0.044	-0.015	25.553	0.001	0.001	0.000	0.000	0.000
393	A	601	HOH	0	0.010	0.006	34.616	0.001	0.001	0.000	0.000	0.000
394	A	602	HOH	0	0.028	0.022	38.939	0.000	0.000	0.000	0.000	0.000
395	A	603	HOH	0	-0.002	-0.007	19.895	0.000	0.000	0.000	0.000	0.000
396	A	604	HOH	0	-0.036	-0.022	22.174	-0.003	-0.003	0.000	0.000	0.000
397	A	605	HOH	0	-0.044	-0.033	17.184	0.010	0.010	0.000	0.000	0.000
398	A	607	HOH	0	-0.061	-0.039	47.213	0.000	0.000	0.000	0.000	0.000
399	A	608	HOH	0	0.003	-0.003	25.943	-0.001	-0.001	0.000	0.000	0.000
400	A	609	HOH	0	-0.055	-0.044	34.447	0.000	0.000	0.000	0.000	0.000
401	A	610	HOH	0	-0.023	-0.022	31.798	0.000	0.000	0.000	0.000	0.000
402	A	611	HOH	0	0.020	0.015	23.053	0.004	0.004	0.000	0.000	0.000
403	A	612	HOH	0	-0.017	-0.023	51.959	0.000	0.000	0.000	0.000	0.000
404	A	613	HOH	0	-0.034	-0.018	41.820	0.000	0.000	0.000	0.000	0.000
405	A	614	HOH	0	-0.018	-0.030	23.379	-0.002	-0.002	0.000	0.000	0.000
406	A	615	HOH	0	-0.055	-0.025	40.529	0.001	0.001	0.000	0.000	0.000
407	A	616	HOH	0	0.005	0.005	30.484	0.001	0.001	0.000	0.000	0.000
408	A	617	HOH	0	0.000	-0.005	44.656	0.001	0.001	0.000	0.000	0.000
409	A	618	HOH	0	0.037	0.016	40.107	0.001	0.001	0.000	0.000	0.000
410	A	619	HOH	0	-0.044	-0.046	35.002	0.001	0.001	0.000	0.000	0.000
411	A	620	HOH	0	0.002	-0.003	22.663	0.001	0.001	0.000	0.000	0.000
412	A	621	HOH	0	-0.004	-0.007	40.603	0.001	0.001	0.000	0.000	0.000
413	A	622	HOH	0	0.015	0.010	38.777	0.001	0.001	0.000	0.000	0.000
414	A	623	HOH	0	-0.046	-0.030	46.268	0.000	0.000	0.000	0.000	0.000
415	A	624	HOH	0	0.014	0.011	27.186	0.002	0.002	0.000	0.000	0.000
416	A	625	HOH	0	-0.050	-0.038	28.792	0.002	0.002	0.000	0.000	0.000
417	A	626	HOH	0	0.006	0.002	29.484	0.001	0.001	0.000	0.000	0.000
418	A	628	HOH	0	-0.039	-0.026	38.990	-0.001	-0.001	0.000	0.000	0.000
419	A	629	HOH	0	-0.031	-0.049	33.340	0.001	0.001	0.000	0.000	0.000
420	A	631	HOH	0	0.000	-0.017	24.149	0.002	0.002	0.000	0.000	0.000
421	A	632	HOH	0	0.023	0.007	47.380	0.000	0.000	0.000	0.000	0.000
422	A	633	HOH	0	0.003	0.005	19.840	0.001	0.001	0.000	0.000	0.000
423	A	634	HOH	0	0.032	0.020	44.405	0.000	0.000	0.000	0.000	0.000
424	A	635	HOH	0	-0.035	-0.040	31.663	0.001	0.001	0.000	0.000	0.000
425	A	636	HOH	0	0.007	0.000	48.699	0.000	0.000	0.000	0.000	0.000
426	A	638	HOH	0	-0.024	-0.017	40.882	-0.001	-0.001	0.000	0.000	0.000
427	A	640	HOH	0	0.019	0.011	49.248	-0.001	-0.001	0.000	0.000	0.000
428	A	641	HOH	0	-0.036	-0.024	34.634	0.001	0.001	0.000	0.000	0.000
429	A	642	HOH	0	0.005	0.002	45.183	0.000	0.000	0.000	0.000	0.000
430	A	643	HOH	0	-0.026	-0.023	30.177	0.001	0.001	0.000	0.000	0.000
431	A	644	HOH	0	-0.015	-0.006	25.927	-0.001	-0.001	0.000	0.000	0.000
432	A	645	HOH	0	0.005	0.002	28.290	0.002	0.002	0.000	0.000	0.000
433	A	646	HOH	0	0.019	0.001	35.462	0.001	0.001	0.000	0.000	0.000
434	A	647	HOH	0	-0.022	-0.025	36.761	0.001	0.001	0.000	0.000	0.000
435	A	648	HOH	0	-0.044	-0.041	25.106	0.000	0.000	0.000	0.000	0.000
436	A	650	HOH	0	0.009	0.006	24.233	-0.003	-0.003	0.000	0.000	0.000
437	A	651	HOH	0	-0.006	-0.008	12.062	-0.009	-0.009	0.000	0.000	0.000
438	A	652	HOH	0	-0.033	-0.022	26.890	0.000	0.000	0.000	0.000	0.000
439	A	653	HOH	0	-0.010	-0.009	48.640	0.000	0.000	0.000	0.000	0.000
440	A	654	HOH	0	-0.016	-0.011	30.291	0.001	0.001	0.000	0.000	0.000
441	A	655	HOH	0	0.000	0.001	35.038	-0.001	-0.001	0.000	0.000	0.000
442	A	657	HOH	0	-0.003	-0.003	21.273	0.003	0.003	0.000	0.000	0.000
443	A	658	HOH	0	-0.015	-0.011	54.475	0.000	0.000	0.000	0.000	0.000
444	A	659	HOH	0	-0.003	-0.008	33.169	0.000	0.000	0.000	0.000	0.000
445	A	660	HOH	0	0.018	-0.003	37.409	0.001	0.001	0.000	0.000	0.000
446	A	661	HOH	0	-0.003	-0.011	41.402	0.000	0.000	0.000	0.000	0.000
447	A	662	HOH	0	-0.030	-0.004	40.792	0.001	0.001	0.000	0.000	0.000
448	A	663	HOH	0	-0.050	-0.043	33.243	0.001	0.001	0.000	0.000	0.000
449	A	665	HOH	0	-0.006	-0.006	27.708	0.002	0.002	0.000	0.000	0.000
450	A	668	HOH	0	-0.021	-0.017	39.744	0.000	0.000	0.000	0.000	0.000
451	A	669	HOH	0	0.027	0.029	35.537	0.000	0.000	0.000	0.000	0.000
452	A	672	HOH	0	-0.002	-0.001	16.191	-0.001	-0.001	0.000	0.000	0.000
453	A	674	HOH	0	-0.023	-0.018	23.571	0.002	0.002	0.000	0.000	0.000
454	A	675	HOH	0	-0.020	-0.024	22.584	0.000	0.000	0.000	0.000	0.000
455	A	676	HOH	0	-0.032	-0.030	32.105	-0.003	-0.003	0.000	0.000	0.000
456	A	677	HOH	0	-0.043	-0.033	39.369	-0.001	-0.001	0.000	0.000	0.000
457	A	678	HOH	0	-0.047	-0.028	22.811	-0.005	-0.005	0.000	0.000	0.000
458	A	680	HOH	0	0.011	0.001	28.676	0.002	0.002	0.000	0.000	0.000
459	A	681	HOH	0	-0.040	-0.025	53.000	0.000	0.000	0.000	0.000	0.000
460	A	682	HOH	0	-0.034	-0.024	50.215	0.000	0.000	0.000	0.000	0.000
461	A	683	HOH	0	-0.021	-0.019	38.765	0.000	0.000	0.000	0.000	0.000
462	A	684	HOH	0	-0.013	-0.025	23.715	0.000	0.000	0.000	0.000	0.000
463	A	685	HOH	0	-0.032	-0.021	21.422	0.003	0.003	0.000	0.000	0.000
464	A	686	HOH	0	0.020	0.052	21.360	-0.005	-0.005	0.000	0.000	0.000
465	A	687	HOH	0	0.058	0.050	27.419	0.001	0.001	0.000	0.000	0.000
466	A	688	HOH	0	-0.028	-0.017	36.343	-0.001	-0.001	0.000	0.000	0.000
467	A	689	HOH	0	0.006	0.010	28.070	0.001	0.001	0.000	0.000	0.000
468	A	690	HOH	0	-0.031	-0.025	44.588	0.000	0.000	0.000	0.000	0.000
469	A	691	HOH	0	-0.035	-0.031	45.989	0.000	0.000	0.000	0.000	0.000
470	A	693	HOH	0	0.012	0.008	20.484	-0.008	-0.008	0.000	0.000	0.000
471	A	694	HOH	0	-0.013	-0.004	19.457	0.005	0.005	0.000	0.000	0.000
472	A	695	HOH	0	-0.011	-0.012	16.106	-0.006	-0.006	0.000	0.000	0.000
473	A	696	HOH	0	-0.004	-0.020	25.472	0.004	0.004	0.000	0.000	0.000
474	A	697	HOH	0	-0.048	-0.036	17.228	-0.006	-0.006	0.000	0.000	0.000
475	A	698	HOH	0	-0.025	-0.024	49.999	0.000	0.000	0.000	0.000	0.000
476	A	701	HOH	0	-0.028	-0.028	20.033	-0.007	-0.007	0.000	0.000	0.000
477	A	702	HOH	0	0.017	0.015	17.415	-0.007	-0.007	0.000	0.000	0.000
478	A	703	HOH	0	-0.005	0.002	34.635	-0.001	-0.001	0.000	0.000	0.000
479	A	704	HOH	0	0.000	-0.001	34.452	0.000	0.000	0.000	0.000	0.000
480	A	705	HOH	0	0.023	0.030	48.632	-0.001	-0.001	0.000	0.000	0.000
481	A	706	HOH	0	0.005	0.007	36.233	0.001	0.001	0.000	0.000	0.000
482	A	707	HOH	0	0.033	0.022	6.868	0.078	0.078	0.000	0.000	0.000
483	A	708	HOH	0	-0.006	-0.005	29.728	-0.002	-0.002	0.000	0.000	0.000
484	A	710	HOH	0	-0.030	-0.024	50.504	0.000	0.000	0.000	0.000	0.000
485	A	712	HOH	0	-0.035	-0.028	49.524	0.000	0.000	0.000	0.000	0.000
486	A	715	HOH	0	0.008	0.002	45.946	0.000	0.000	0.000	0.000	0.000
487	A	716	HOH	0	-0.016	-0.015	29.655	-0.002	-0.002	0.000	0.000	0.000
488	A	717	HOH	0	-0.002	-0.005	25.743	0.001	0.001	0.000	0.000	0.000
489	A	718	HOH	0	-0.015	-0.015	32.038	0.001	0.001	0.000	0.000	0.000
490	A	719	HOH	0	-0.035	-0.025	29.766	0.001	0.001	0.000	0.000	0.000
491	A	720	HOH	0	-0.006	-0.022	31.906	0.003	0.003	0.000	0.000	0.000
492	A	721	HOH	0	-0.004	-0.001	40.768	0.000	0.000	0.000	0.000	0.000
493	A	722	HOH	0	-0.031	-0.025	53.349	0.000	0.000	0.000	0.000	0.000
494	A	723	HOH	0	-0.023	-0.017	44.112	0.000	0.000	0.000	0.000	0.000
495	A	725	HOH	0	-0.003	-0.004	38.509	0.001	0.001	0.000	0.000	0.000
496	A	726	HOH	0	0.004	0.001	31.015	-0.001	-0.001	0.000	0.000	0.000
497	A	727	HOH	0	-0.034	-0.026	32.009	-0.001	-0.001	0.000	0.000	0.000
498	A	728	HOH	0	-0.029	-0.037	53.616	0.000	0.000	0.000	0.000	0.000
499	A	730	HOH	0	-0.012	-0.007	16.045	0.001	0.001	0.000	0.000	0.000
500	A	732	HOH	0	-0.027	-0.017	33.223	0.001	0.001	0.000	0.000	0.000
501	A	733	HOH	0	0.012	0.010	41.781	0.000	0.000	0.000	0.000	0.000
502	A	735	HOH	0	-0.022	-0.020	46.445	0.000	0.000	0.000	0.000	0.000
503	A	737	HOH	0	-0.010	-0.021	43.583	0.000	0.000	0.000	0.000	0.000
504	A	741	HOH	0	0.019	0.009	16.383	-0.010	-0.010	0.000	0.000	0.000
505	A	742	HOH	0	0.017	0.017	19.716	-0.003	-0.003	0.000	0.000	0.000
506	A	743	HOH	0	0.034	0.025	52.507	0.000	0.000	0.000	0.000	0.000
507	A	745	HOH	0	-0.005	-0.004	32.086	-0.001	-0.001	0.000	0.000	0.000
508	A	747	HOH	0	0.035	0.027	22.943	-0.003	-0.003	0.000	0.000	0.000
509	A	750	HOH	0	-0.036	-0.052	41.787	0.000	0.000	0.000	0.000	0.000
510	A	751	HOH	0	0.020	0.011	45.003	0.000	0.000	0.000	0.000	0.000
511	A	755	HOH	0	-0.007	-0.008	24.167	0.000	0.000	0.000	0.000	0.000
512	A	756	HOH	0	-0.006	-0.004	38.797	0.000	0.000	0.000	0.000	0.000
513	A	757	HOH	0	0.033	0.029	19.799	0.004	0.004	0.000	0.000	0.000
514	A	758	HOH	0	0.021	0.058	23.823	-0.004	-0.004	0.000	0.000	0.000
515	A	760	HOH	0	-0.033	-0.034	21.359	-0.002	-0.002	0.000	0.000	0.000
516	A	761	HOH	0	-0.053	-0.036	48.001	0.000	0.000	0.000	0.000	0.000
517	A	762	HOH	0	-0.050	-0.041	36.089	0.000	0.000	0.000	0.000	0.000
518	A	763	HOH	0	-0.024	-0.021	51.912	0.000	0.000	0.000	0.000	0.000
519	A	764	HOH	0	0.043	0.025	45.475	0.000	0.000	0.000	0.000	0.000
520	A	766	HOH	0	-0.046	-0.034	22.419	-0.002	-0.002	0.000	0.000	0.000
521	A	767	HOH	0	-0.059	-0.042	15.713	0.006	0.006	0.000	0.000	0.000
522	A	768	HOH	0	-0.013	-0.010	29.364	-0.001	-0.001	0.000	0.000	0.000
523	A	770	HOH	0	-0.065	-0.049	53.996	0.000	0.000	0.000	0.000	0.000
524	A	771	HOH	0	-0.053	-0.037	37.492	0.001	0.001	0.000	0.000	0.000
525	A	772	HOH	0	-0.015	-0.012	30.782	-0.002	-0.002	0.000	0.000	0.000
526	A	775	HOH	0	0.023	0.008	36.154	0.001	0.001	0.000	0.000	0.000
527	A	776	HOH	0	-0.031	-0.023	46.740	0.000	0.000	0.000	0.000	0.000
528	A	777	HOH	0	-0.005	-0.032	23.229	-0.003	-0.003	0.000	0.000	0.000
529	A	779	HOH	0	0.054	0.036	34.216	0.001	0.001	0.000	0.000	0.000
530	A	781	HOH	0	0.026	0.014	34.862	0.001	0.001	0.000	0.000	0.000
531	A	782	HOH	0	-0.003	-0.004	30.962	0.001	0.001	0.000	0.000	0.000
532	A	784	HOH	0	0.012	0.027	40.275	0.000	0.000	0.000	0.000	0.000
533	A	785	HOH	0	-0.048	-0.042	13.183	-0.018	-0.018	0.000	0.000	0.000
534	A	787	HOH	0	-0.028	-0.024	47.714	0.000	0.000	0.000	0.000	0.000
535	A	788	HOH	0	-0.005	-0.012	17.276	0.007	0.007	0.000	0.000	0.000
536	A	789	HOH	0	0.000	0.002	34.376	0.000	0.000	0.000	0.000	0.000
537	A	790	HOH	0	-0.033	-0.023	43.288	0.000	0.000	0.000	0.000	0.000
538	A	791	HOH	0	-0.064	-0.048	12.348	0.006	0.006	0.000	0.000	0.000
539	A	792	HOH	0	-0.014	-0.018	31.995	-0.001	-0.001	0.000	0.000	0.000
540	A	793	HOH	0	-0.031	-0.043	28.039	-0.002	-0.002	0.000	0.000	0.000
541	A	795	HOH	0	0.005	0.004	25.255	0.000	0.000	0.000	0.000	0.000
542	A	798	HOH	0	0.013	0.009	29.007	0.002	0.002	0.000	0.000	0.000
543	A	799	HOH	0	-0.033	-0.023	17.047	-0.006	-0.006	0.000	0.000	0.000
544	A	800	HOH	0	-0.023	-0.025	33.857	0.000	0.000	0.000	0.000	0.000
545	A	801	HOH	0	0.036	0.020	59.024	0.000	0.000	0.000	0.000	0.000
546	A	802	HOH	0	-0.003	-0.005	39.284	0.000	0.000	0.000	0.000	0.000
547	A	803	HOH	0	0.008	-0.004	31.655	-0.001	-0.001	0.000	0.000	0.000
548	A	804	HOH	0	-0.009	-0.003	36.773	0.001	0.001	0.000	0.000	0.000
549	A	805	HOH	0	-0.033	-0.030	51.912	0.000	0.000	0.000	0.000	0.000
550	A	806	HOH	0	0.030	0.015	15.558	-0.014	-0.014	0.000	0.000	0.000
551	A	807	HOH	0	-0.022	-0.025	36.039	-0.001	-0.001	0.000	0.000	0.000
552	A	809	HOH	0	-0.028	-0.020	36.568	0.001	0.001	0.000	0.000	0.000
553	A	812	HOH	0	-0.046	-0.034	44.774	0.000	0.000	0.000	0.000	0.000
554	A	813	HOH	0	0.039	0.023	34.497	0.001	0.001	0.000	0.000	0.000
555	A	814	HOH	0	-0.019	-0.031	48.516	0.000	0.000	0.000	0.000	0.000
556	A	815	HOH	0	-0.025	-0.038	23.505	-0.002	-0.002	0.000	0.000	0.000
557	A	816	HOH	0	0.011	0.011	34.338	-0.001	-0.001	0.000	0.000	0.000
558	A	817	HOH	0	-0.021	-0.019	21.415	0.000	0.000	0.000	0.000	0.000
559	A	818	HOH	0	-0.043	-0.036	17.842	0.006	0.006	0.000	0.000	0.000
560	A	819	HOH	0	0.032	0.035	34.871	0.001	0.001	0.000	0.000	0.000
561	A	820	HOH	0	-0.057	-0.039	50.627	0.000	0.000	0.000	0.000	0.000
562	A	823	HOH	0	0.065	0.052	34.816	0.000	0.000	0.000	0.000	0.000
563	A	824	HOH	0	0.009	0.019	42.261	0.000	0.000	0.000	0.000	0.000
564	A	826	HOH	0	-0.027	-0.020	27.287	0.001	0.001	0.000	0.000	0.000
565	A	827	HOH	0	-0.021	-0.012	26.827	0.003	0.003	0.000	0.000	0.000
566	A	828	HOH	0	0.031	0.019	55.757	0.000	0.000	0.000	0.000	0.000
567	A	829	HOH	0	0.022	0.020	57.814	0.000	0.000	0.000	0.000	0.000
568	A	830	HOH	0	0.020	0.013	37.780	-0.001	-0.001	0.000	0.000	0.000
569	A	831	HOH	0	-0.014	-0.015	31.415	0.000	0.000	0.000	0.000	0.000
570	A	832	HOH	0	-0.043	-0.022	52.131	0.000	0.000	0.000	0.000	0.000
571	A	834	HOH	0	-0.023	-0.020	57.331	0.000	0.000	0.000	0.000	0.000
572	A	835	HOH	0	0.029	0.028	27.681	0.001	0.001	0.000	0.000	0.000
573	A	836	HOH	0	-0.074	-0.059	18.943	-0.006	-0.006	0.000	0.000	0.000
574	A	837	HOH	0	-0.003	-0.014	35.277	0.000	0.000	0.000	0.000	0.000
575	A	838	HOH	0	-0.021	-0.010	48.346	0.000	0.000	0.000	0.000	0.000
576	A	840	HOH	0	-0.029	-0.026	38.441	0.000	0.000	0.000	0.000	0.000
577	A	841	HOH	0	-0.058	-0.041	5.017	0.125	0.144	-0.001	-0.001	-0.017
578	A	844	HOH	0	-0.024	-0.016	22.800	0.004	0.004	0.000	0.000	0.000
579	A	849	HOH	0	-0.047	-0.037	31.725	0.000	0.000	0.000	0.000	0.000
580	A	850	HOH	0	-0.017	-0.025	50.934	0.000	0.000	0.000	0.000	0.000
581	A	851	HOH	0	-0.014	-0.026	49.647	0.000	0.000	0.000	0.000	0.000
582	A	853	HOH	0	0.003	-0.027	15.650	0.004	0.004	0.000	0.000	0.000
583	A	856	HOH	0	-0.082	-0.060	32.504	-0.001	-0.001	0.000	0.000	0.000
584	A	857	HOH	0	0.055	0.041	41.805	0.000	0.000	0.000	0.000	0.000
585	A	858	HOH	0	-0.041	-0.038	50.902	0.000	0.000	0.000	0.000	0.000
586	A	860	HOH	0	-0.039	-0.025	53.097	0.000	0.000	0.000	0.000	0.000
587	A	861	HOH	0	-0.035	-0.026	41.822	0.000	0.000	0.000	0.000	0.000
588	A	862	HOH	0	-0.011	-0.011	37.035	0.000	0.000	0.000	0.000	0.000
589	A	863	HOH	0	-0.027	-0.014	38.482	-0.001	-0.001	0.000	0.000	0.000
590	A	864	HOH	0	0.002	0.003	31.075	-0.002	-0.002	0.000	0.000	0.000
591	A	865	HOH	0	-0.023	-0.025	47.853	0.000	0.000	0.000	0.000	0.000
592	A	868	HOH	0	0.010	0.009	15.070	0.011	0.011	0.000	0.000	0.000
593	A	869	HOH	0	-0.032	-0.029	44.683	0.000	0.000	0.000	0.000	0.000
594	A	870	HOH	0	-0.002	0.007	43.580	0.000	0.000	0.000	0.000	0.000
595	A	872	HOH	0	-0.033	-0.038	42.485	0.000	0.000	0.000	0.000	0.000
596	A	873	HOH	0	-0.007	-0.011	19.198	-0.002	-0.002	0.000	0.000	0.000
597	A	875	HOH	0	-0.026	-0.026	12.825	0.015	0.015	0.000	0.000	0.000
598	A	876	HOH	0	0.012	0.014	17.334	0.005	0.005	0.000	0.000	0.000
599	A	877	HOH	0	-0.038	-0.036	41.271	-0.001	-0.001	0.000	0.000	0.000
600	A	878	HOH	0	-0.001	0.003	45.730	0.000	0.000	0.000	0.000	0.000
601	A	879	HOH	0	-0.030	-0.021	39.545	0.001	0.001	0.000	0.000	0.000
602	A	882	HOH	0	-0.060	-0.069	25.207	-0.001	-0.001	0.000	0.000	0.000
603	A	883	HOH	0	-0.001	0.012	30.433	0.001	0.001	0.000	0.000	0.000
604	A	884	HOH	0	0.007	0.002	42.676	-0.001	-0.001	0.000	0.000	0.000
605	A	888	HOH	0	-0.036	-0.021	34.616	0.000	0.000	0.000	0.000	0.000
606	A	889	HOH	0	-0.046	-0.031	30.889	0.001	0.001	0.000	0.000	0.000
607	A	891	HOH	0	-0.039	-0.038	38.604	0.001	0.001	0.000	0.000	0.000
608	A	892	HOH	0	0.007	0.011	27.082	-0.002	-0.002	0.000	0.000	0.000
609	A	894	HOH	0	-0.023	-0.025	22.309	-0.004	-0.004	0.000	0.000	0.000
610	A	895	HOH	0	-0.037	-0.033	39.221	0.001	0.001	0.000	0.000	0.000
611	A	896	HOH	0	-0.072	-0.092	48.694	-0.001	-0.001	0.000	0.000	0.000
612	A	897	HOH	0	0.015	0.014	33.494	-0.002	-0.002	0.000	0.000	0.000
613	A	902	HOH	0	0.034	0.025	36.244	0.001	0.001	0.000	0.000	0.000
614	A	903	HOH	0	0.008	-0.001	45.650	-0.001	-0.001	0.000	0.000	0.000
615	A	906	HOH	0	-0.065	-0.048	22.546	0.000	0.000	0.000	0.000	0.000
616	A	909	HOH	0	-0.026	-0.024	40.752	0.000	0.000	0.000	0.000	0.000
617	A	913	HOH	0	-0.048	-0.031	27.899	-0.002	-0.002	0.000	0.000	0.000
618	A	914	HOH	0	-0.045	-0.030	52.681	0.000	0.000	0.000	0.000	0.000
619	A	916	HOH	0	0.038	0.047	19.181	0.010	0.010	0.000	0.000	0.000
620	A	917	HOH	0	-0.014	-0.014	16.384	-0.012	-0.012	0.000	0.000	0.000
621	A	919	HOH	0	-0.052	-0.032	19.266	-0.003	-0.003	0.000	0.000	0.000
622	A	922	HOH	0	-0.037	-0.031	36.227	-0.001	-0.001	0.000	0.000	0.000
623	A	923	HOH	0	-0.044	-0.034	48.450	0.000	0.000	0.000	0.000	0.000
624	A	924	HOH	0	-0.011	-0.010	53.381	0.000	0.000	0.000	0.000	0.000
625	A	926	HOH	0	-0.015	-0.021	17.899	-0.001	-0.001	0.000	0.000	0.000
626	A	931	HOH	0	-0.010	0.002	8.319	-0.012	-0.012	0.000	0.000	0.000
627	A	932	HOH	0	0.000	0.004	27.095	-0.001	-0.001	0.000	0.000	0.000
628	A	933	HOH	0	0.012	0.013	47.885	-0.001	-0.001	0.000	0.000	0.000
629	A	934	HOH	0	0.009	0.013	27.974	0.000	0.000	0.000	0.000	0.000
630	A	936	HOH	0	0.017	0.016	52.347	0.000	0.000	0.000	0.000	0.000
631	A	937	HOH	0	-0.004	-0.001	34.375	0.001	0.001	0.000	0.000	0.000
632	A	940	HOH	0	0.026	0.017	31.732	-0.002	-0.002	0.000	0.000	0.000
633	A	941	HOH	0	-0.046	-0.040	23.411	-0.001	-0.001	0.000	0.000	0.000
634	A	942	HOH	0	-0.032	-0.020	42.308	0.000	0.000	0.000	0.000	0.000
635	A	944	HOH	0	-0.004	-0.016	20.977	0.007	0.007	0.000	0.000	0.000
636	A	947	HOH	0	-0.035	-0.030	40.238	0.000	0.000	0.000	0.000	0.000
637	A	950	HOH	0	-0.035	-0.031	29.043	-0.003	-0.003	0.000	0.000	0.000
638	A	951	HOH	0	-0.018	-0.013	51.438	0.001	0.001	0.000	0.000	0.000
639	A	956	HOH	0	-0.029	-0.014	7.025	0.001	0.001	0.000	0.000	0.000
640	A	959	HOH	0	0.021	0.018	30.884	-0.002	-0.002	0.000	0.000	0.000
641	A	963	HOH	0	-0.027	-0.035	26.538	0.001	0.001	0.000	0.000	0.000
642	A	964	HOH	0	0.042	0.020	50.431	0.000	0.000	0.000	0.000	0.000
643	A	965	HOH	0	0.012	0.024	12.892	-0.018	-0.018	0.000	0.000	0.000
644	A	968	HOH	0	0.052	0.029	26.800	-0.001	-0.001	0.000	0.000	0.000
645	A	969	HOH	0	-0.023	-0.011	49.433	0.001	0.001	0.000	0.000	0.000
646	A	970	HOH	0	-0.020	0.008	36.608	0.000	0.000	0.000	0.000	0.000
647	A	971	HOH	0	-0.017	-0.019	52.346	0.000	0.000	0.000	0.000	0.000
648	A	974	HOH	0	-0.018	-0.015	30.587	-0.002	-0.002	0.000	0.000	0.000
649	A	976	HOH	0	-0.023	-0.028	11.762	-0.029	-0.029	0.000	0.000	0.000
650	A	978	HOH	0	0.000	-0.017	26.446	0.002	0.002	0.000	0.000	0.000
651	A	980	HOH	0	-0.028	-0.018	53.112	0.000	0.000	0.000	0.000	0.000
652	A	982	HOH	0	-0.039	-0.022	45.983	0.000	0.000	0.000	0.000	0.000
653	A	983	HOH	0	-0.013	-0.005	26.334	-0.003	-0.003	0.000	0.000	0.000
654	A	989	HOH	0	-0.048	-0.030	36.025	0.000	0.000	0.000	0.000	0.000
655	A	993	HOH	0	0.019	0.017	30.619	0.000	0.000	0.000	0.000	0.000
656	A	994	HOH	0	-0.024	-0.022	43.240	0.000	0.000	0.000	0.000	0.000
657	A	996	HOH	0	-0.008	-0.034	57.748	0.000	0.000	0.000	0.000	0.000
658	A	998	HOH	0	-0.032	-0.048	45.589	0.000	0.000	0.000	0.000	0.000
659	A	1000	HOH	0	0.035	0.020	37.049	-0.001	-0.001	0.000	0.000	0.000
660	A	1003	HOH	0	0.028	0.029	38.884	-0.002	-0.002	0.000	0.000	0.000
661	A	1006	HOH	0	-0.042	-0.039	51.347	0.000	0.000	0.000	0.000	0.000
662	A	1009	HOH	0	0.018	0.020	23.484	0.003	0.003	0.000	0.000	0.000
663	A	1010	HOH	0	-0.058	-0.040	42.377	0.001	0.001	0.000	0.000	0.000
664	A	1011	HOH	0	-0.050	-0.047	44.582	-0.001	-0.001	0.000	0.000	0.000
665	A	1018	HOH	0	0.006	0.003	53.025	0.000	0.000	0.000	0.000	0.000
666	A	1020	HOH	0	0.025	0.004	12.280	-0.027	-0.027	0.000	0.000	0.000
667	A	1024	HOH	0	0.020	0.016	21.740	0.000	0.000	0.000	0.000	0.000
668	A	1029	HOH	0	-0.023	-0.021	49.811	0.000	0.000	0.000	0.000	0.000
669	A	1030	HOH	0	-0.035	-0.022	30.450	-0.001	-0.001	0.000	0.000	0.000
670	A	1031	HOH	0	-0.042	-0.041	27.190	-0.001	-0.001	0.000	0.000	0.000
671	A	1032	HOH	0	-0.025	-0.016	20.424	-0.006	-0.006	0.000	0.000	0.000
672	A	1033	HOH	0	0.029	0.031	28.214	-0.002	-0.002	0.000	0.000	0.000
673	A	1034	HOH	0	-0.002	-0.003	10.685	-0.005	-0.005	0.000	0.000	0.000
674	A	1042	HOH	0	0.031	0.022	33.971	0.001	0.001	0.000	0.000	0.000
675	A	1047	HOH	0	-0.006	-0.010	43.123	0.000	0.000	0.000	0.000	0.000
676	A	1048	HOH	0	-0.008	-0.011	34.513	0.000	0.000	0.000	0.000	0.000
677	A	1058	HOH	0	-0.025	-0.020	34.473	-0.001	-0.001	0.000	0.000	0.000
678	A	1059	HOH	0	-0.007	-0.010	49.103	-0.001	-0.001	0.000	0.000	0.000
679	A	1062	HOH	0	-0.025	-0.016	32.159	-0.001	-0.001	0.000	0.000	0.000
680	A	1063	HOH	0	-0.004	0.003	19.549	0.001	0.001	0.000	0.000	0.000
681	A	1064	HOH	0	-0.008	-0.005	34.493	0.001	0.001	0.000	0.000	0.000
682	A	1065	HOH	0	0.057	0.064	34.459	0.001	0.001	0.000	0.000	0.000
683	A	1067	HOH	0	-0.044	-0.040	11.647	-0.009	-0.009	0.000	0.000	0.000
684	A	1068	HOH	0	-0.015	-0.029	19.678	0.004	0.004	0.000	0.000	0.000
685	A	1069	HOH	0	-0.021	-0.026	40.904	0.001	0.001	0.000	0.000	0.000
686	A	1072	HOH	0	0.020	-0.015	54.119	0.000	0.000	0.000	0.000	0.000
687	A	1073	HOH	0	-0.032	-0.021	32.206	-0.001	-0.001	0.000	0.000	0.000
688	A	1074	HOH	0	-0.018	-0.018	45.367	0.000	0.000	0.000	0.000	0.000
689	A	1077	HOH	0	-0.040	-0.029	46.719	0.000	0.000	0.000	0.000	0.000
690	A	1078	HOH	0	0.029	0.018	41.064	0.000	0.000	0.000	0.000	0.000
691	A	1081	HOH	0	-0.040	-0.023	36.850	0.001	0.001	0.000	0.000	0.000
692	A	1083	HOH	0	-0.048	-0.040	38.206	0.000	0.000	0.000	0.000	0.000
693	A	1085	HOH	0	0.013	0.006	50.759	0.000	0.000	0.000	0.000	0.000
694	A	1091	HOH	0	-0.088	-0.104	31.937	-0.003	-0.003	0.000	0.000	0.000
695	A	1092	HOH	0	0.032	0.058	32.844	-0.003	-0.003	0.000	0.000	0.000
696	A	1094	HOH	0	0.041	0.033	9.136	0.080	0.080	0.000	0.000	0.000
697	A	1095	HOH	0	0.043	0.025	48.447	-0.001	-0.001	0.000	0.000	0.000
698	A	1096	HOH	0	0.034	0.031	34.736	0.001	0.001	0.000	0.000	0.000
699	A	1103	HOH	0	-0.057	-0.054	43.602	0.000	0.000	0.000	0.000	0.000
700	A	1104	HOH	0	0.002	0.005	42.687	0.000	0.000	0.000	0.000	0.000
701	A	1106	HOH	0	-0.012	-0.011	23.260	-0.003	-0.003	0.000	0.000	0.000
702	A	1112	HOH	0	-0.136	-0.117	47.824	-0.001	-0.001	0.000	0.000	0.000
703	A	1113	HOH	0	0.014	0.022	48.000	0.000	0.000	0.000	0.000	0.000
704	A	1122	HOH	0	-0.044	-0.030	38.323	0.000	0.000	0.000	0.000	0.000
705	A	1124	HOH	0	0.016	0.015	42.141	-0.001	-0.001	0.000	0.000	0.000
706	A	1127	HOH	0	0.003	0.003	39.174	0.001	0.001	0.000	0.000	0.000
707	A	1128	HOH	0	-0.038	-0.046	36.475	-0.001	-0.001	0.000	0.000	0.000
708	A	1130	HOH	0	-0.044	-0.047	37.131	-0.001	-0.001	0.000	0.000	0.000
709	A	1131	HOH	0	-0.059	-0.073	23.440	-0.002	-0.002	0.000	0.000	0.000
710	A	1133	HOH	0	-0.077	-0.059	36.694	0.001	0.001	0.000	0.000	0.000
711	A	1135	HOH	0	-0.037	-0.040	54.263	0.000	0.000	0.000	0.000	0.000
712	A	1144	HOH	0	0.029	0.021	35.489	0.000	0.000	0.000	0.000	0.000
713	A	1145	HOH	0	0.022	0.016	6.463	-0.122	-0.122	0.000	0.000	0.000
714	A	1146	HOH	0	0.076	0.005	49.280	0.000	0.000	0.000	0.000	0.000
715	A	1147	HOH	0	0.042	0.035	45.884	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:31:ACE)