FMO DATABASE

FMODB ID: XYN62

Calculation Name: 5CFA-A-Xray27

Preferred Name:

Target Type:

Ligand Name: magnesium ion

ligand 3-letter code: MG

PDB ID: 5CFA

Chain ID: A

ChEMBL ID:

UniProt ID: Q14U76

Base Structure: X-ray

Registration Date: 2018-07-26

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	652
LigandCharge	MG2=2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-6190593.626426
FMO2-HF: Nuclear repulsion	6039720.068757
FMO2-HF: Total energy	-150873.557669
FMO2-MP2: Total energy	-151308.54207

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:2:ACE)

Summations of interaction energy for fragment #1(A:2: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.
1.446	2.028	0.832	0.104	-1.518	-0.01

Interaction energy analysis for fragmet #1(A:2:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / q_NPA : 0.007

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	4	ASN	0	0.009	0.029	3.874	0.829	1.625	-0.009	-0.285	-0.502	0.000
4	A	5	VAL	0	0.050	0.029	5.726	-0.032	-0.032	0.000	0.000	0.000	0.000
5	A	6	ASN	0	0.035	-0.001	9.284	0.060	0.060	0.000	0.000	0.000	0.000
6	A	7	ASP	-1	-0.927	-0.951	11.174	-0.373	-0.373	0.000	0.000	0.000	0.000
7	A	8	LEU	0	0.003	0.002	11.709	0.028	0.028	0.000	0.000	0.000	0.000
8	A	9	ILE	0	-0.027	-0.002	13.258	0.020	0.020	0.000	0.000	0.000	0.000
9	A	10	THR	0	-0.012	-0.023	15.899	0.029	0.029	0.000	0.000	0.000	0.000
10	A	11	VAL	0	-0.005	0.000	18.757	0.002	0.002	0.000	0.000	0.000	0.000
11	A	12	THR	0	-0.076	-0.026	21.214	0.008	0.008	0.000	0.000	0.000	0.000
12	A	13	LYS	1	0.973	0.981	24.571	0.037	0.037	0.000	0.000	0.000	0.000
13	A	14	GLN	0	0.016	0.031	21.668	0.002	0.002	0.000	0.000	0.000	0.000
14	A	15	MET	0	-0.091	-0.041	25.636	0.002	0.002	0.000	0.000	0.000	0.000
15	A	16	ILE	0	0.058	0.035	26.045	0.001	0.001	0.000	0.000	0.000	0.000
16	A	17	THR	0	-0.040	-0.022	28.971	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	18	GLU	-1	-0.557	-0.859	31.498	0.017	0.017	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.024	0.031	33.906	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	20	ILE	0	0.017	0.019	34.558	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	21	LYS	1	0.961	0.968	38.313	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	22	ASP	-1	-0.769	-0.874	38.255	0.006	0.006	0.000	0.000	0.000	0.000
22	A	23	ASP	-1	-0.586	-0.857	39.229	0.013	0.013	0.000	0.000	0.000	0.000
23	A	24	GLY	0	0.015	0.015	37.380	0.001	0.001	0.000	0.000	0.000	0.000
24	A	25	VAL	0	0.018	0.039	37.905	0.003	0.003	0.000	0.000	0.000	0.000
25	A	26	ILE	0	0.144	0.004	33.111	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	27	GLN	0	0.025	0.010	36.395	0.004	0.004	0.000	0.000	0.000	0.000
27	A	28	ALA	0	0.046	0.023	35.157	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	29	HIS	0	-0.067	-0.032	36.440	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	30	ASP	-1	-0.833	-0.884	39.172	0.019	0.019	0.000	0.000	0.000	0.000
30	A	31	GLY	0	-0.002	0.010	35.854	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.543	-0.843	35.126	0.015	0.015	0.000	0.000	0.000	0.000
32	A	33	HIS	0	0.014	0.049	30.422	0.006	0.006	0.000	0.000	0.000	0.000
33	A	34	ILE	0	-0.033	-0.026	28.017	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	35	ILE	0	0.018	0.014	28.084	0.002	0.002	0.000	0.000	0.000	0.000
35	A	36	TYR	0	-0.042	-0.022	20.336	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	37	THR	0	0.038	0.008	24.642	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	38	SER	0	-0.052	-0.047	20.322	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.826	-0.905	22.906	-0.055	-0.055	0.000	0.000	0.000	0.000
39	A	40	PHE	0	-0.015	-0.032	16.970	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	41	LYS	1	0.973	0.988	20.648	0.116	0.116	0.000	0.000	0.000	0.000
41	A	42	ILE	0	0.030	0.009	15.077	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	43	ASP	-1	-0.808	-0.869	15.877	-0.269	-0.269	0.000	0.000	0.000	0.000
43	A	44	ASN	0	0.088	0.045	16.608	-0.028	-0.028	0.000	0.000	0.000	0.000
44	A	45	ALA	0	-0.033	0.002	14.810	-0.012	-0.012	0.000	0.000	0.000	0.000
45	A	46	VAL	0	-0.022	0.012	11.569	-0.103	-0.103	0.000	0.000	0.000	0.000
46	A	47	LYS	1	0.907	0.976	8.580	1.309	1.309	0.000	0.000	0.000	0.000
47	A	48	ALA	0	0.023	0.014	10.875	-0.089	-0.089	0.000	0.000	0.000	0.000
48	A	49	GLY	0	-0.042	-0.011	8.289	-0.116	-0.116	0.000	0.000	0.000	0.000
49	A	50	ASP	-1	-0.716	-0.843	6.361	-1.802	-1.802	0.000	0.000	0.000	0.000
50	A	51	THR	0	-0.054	-0.029	5.574	0.323	0.323	0.000	0.000	0.000	0.000
51	A	52	MET	0	0.007	0.031	7.545	-0.072	-0.072	0.000	0.000	0.000	0.000
52	A	53	THR	0	0.011	0.002	9.461	0.039	0.039	0.000	0.000	0.000	0.000
53	A	54	VAL	0	0.014	0.007	11.971	-0.036	-0.036	0.000	0.000	0.000	0.000
54	A	55	LYS	1	0.816	0.916	15.643	-0.111	-0.111	0.000	0.000	0.000	0.000
55	A	56	TYR	0	0.049	0.016	17.316	-0.020	-0.020	0.000	0.000	0.000	0.000
56	A	57	ASP	-1	-0.707	-0.821	20.570	0.078	0.078	0.000	0.000	0.000	0.000
57	A	58	LYS	1	0.946	0.972	22.487	-0.098	-0.098	0.000	0.000	0.000	0.000
58	A	59	HIS	0	-0.040	-0.001	23.381	0.005	0.005	0.000	0.000	0.000	0.000
59	A	60	THR	0	-0.058	-0.019	24.242	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	61	ILE	0	-0.008	-0.005	23.714	0.013	0.013	0.000	0.000	0.000	0.000
61	A	62	PRO	0	0.054	0.033	21.121	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	63	SER	0	0.020	-0.005	24.329	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	64	ASP	-1	-0.794	-0.887	27.028	0.054	0.054	0.000	0.000	0.000	0.000
64	A	65	ILE	0	-0.013	-0.005	29.872	0.004	0.004	0.000	0.000	0.000	0.000
65	A	66	THR	0	0.018	0.052	27.755	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	67	ASP	-1	-0.820	-0.914	25.491	0.081	0.081	0.000	0.000	0.000	0.000
67	A	68	ASP	-1	-0.870	-0.924	23.908	0.059	0.059	0.000	0.000	0.000	0.000
68	A	69	PHE	0	0.003	0.002	19.134	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	70	THR	0	-0.043	-0.021	18.401	0.016	0.016	0.000	0.000	0.000	0.000
70	A	71	PRO	0	-0.027	0.007	15.846	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	72	VAL	0	0.014	0.030	18.912	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	73	ASP	-1	-0.703	-0.816	18.361	-0.048	-0.048	0.000	0.000	0.000	0.000
73	A	74	ILE	0	-0.019	0.002	16.482	0.004	0.004	0.000	0.000	0.000	0.000
74	A	75	THR	0	0.001	-0.009	19.534	-0.015	-0.015	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.713	-0.846	22.296	-0.093	-0.093	0.000	0.000	0.000	0.000
76	A	77	PRO	0	0.026	0.017	24.464	0.009	0.009	0.000	0.000	0.000	0.000
77	A	78	SER	0	-0.071	-0.032	27.463	0.008	0.008	0.000	0.000	0.000	0.000
78	A	79	GLY	0	0.050	0.041	25.853	0.005	0.005	0.000	0.000	0.000	0.000
79	A	80	GLU	-1	-0.765	-0.828	22.392	-0.124	-0.124	0.000	0.000	0.000	0.000
80	A	81	VAL	0	-0.010	-0.006	17.313	0.002	0.002	0.000	0.000	0.000	0.000
81	A	82	ILE	0	0.023	0.032	16.713	-0.022	-0.022	0.000	0.000	0.000	0.000
82	A	83	ALA	0	-0.015	-0.021	13.514	-0.048	-0.048	0.000	0.000	0.000	0.000
83	A	84	LYS	1	0.846	0.935	13.374	0.072	0.072	0.000	0.000	0.000	0.000
84	A	85	GLY	0	0.026	0.008	12.645	-0.017	-0.017	0.000	0.000	0.000	0.000
85	A	86	THR	0	-0.023	-0.008	10.973	0.040	0.040	0.000	0.000	0.000	0.000
86	A	87	PHE	0	0.038	0.019	13.312	0.013	0.013	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.865	-0.925	13.223	0.353	0.353	0.000	0.000	0.000	0.000
88	A	89	LEU	0	0.065	0.005	15.293	-0.013	-0.013	0.000	0.000	0.000	0.000
89	A	90	ASN	0	-0.038	-0.016	16.922	-0.039	-0.039	0.000	0.000	0.000	0.000
90	A	91	THR	0	-0.010	0.006	13.662	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	92	LYS	1	0.763	0.895	16.636	-0.124	-0.124	0.000	0.000	0.000	0.000
92	A	93	THR	0	-0.005	0.010	12.524	-0.024	-0.024	0.000	0.000	0.000	0.000
93	A	94	ILE	0	0.005	0.022	13.967	0.030	0.030	0.000	0.000	0.000	0.000
94	A	95	THR	0	0.005	0.000	7.397	0.022	0.022	0.000	0.000	0.000	0.000
95	A	96	TYR	0	-0.014	-0.019	10.744	0.002	0.002	0.000	0.000	0.000	0.000
96	A	97	LYS	1	0.872	0.936	5.752	0.452	0.452	0.000	0.000	0.000	0.000
97	A	98	PHE	0	0.050	0.024	9.904	0.083	0.083	0.000	0.000	0.000	0.000
98	A	99	THR	0	0.019	-0.004	11.538	-0.073	-0.073	0.000	0.000	0.000	0.000
99	A	100	ASP	-1	-0.800	-0.874	14.300	-0.241	-0.241	0.000	0.000	0.000	0.000
100	A	101	TYR	0	0.001	-0.034	16.175	0.005	0.005	0.000	0.000	0.000	0.000
101	A	102	VAL	0	-0.002	0.000	13.669	0.013	0.013	0.000	0.000	0.000	0.000
102	A	103	ASP	-1	-0.733	-0.828	15.289	-0.435	-0.435	0.000	0.000	0.000	0.000
103	A	104	ARG	1	0.781	0.890	17.866	0.182	0.182	0.000	0.000	0.000	0.000
104	A	105	TYR	0	-0.044	-0.024	20.451	0.026	0.026	0.000	0.000	0.000	0.000
105	A	106	GLU	-1	-0.833	-0.898	20.422	-0.193	-0.193	0.000	0.000	0.000	0.000
106	A	107	ASN	0	-0.103	-0.062	22.206	0.012	0.012	0.000	0.000	0.000	0.000
107	A	108	VAL	0	0.024	0.017	18.961	0.017	0.017	0.000	0.000	0.000	0.000
108	A	109	ASN	0	-0.114	-0.049	20.709	0.003	0.003	0.000	0.000	0.000	0.000
109	A	110	ALA	0	0.047	0.008	19.520	0.001	0.001	0.000	0.000	0.000	0.000
110	A	111	LYS	1	0.899	0.957	21.552	0.055	0.055	0.000	0.000	0.000	0.000
111	A	112	LEU	0	-0.015	-0.004	17.628	0.001	0.001	0.000	0.000	0.000	0.000
112	A	113	GLU	-1	-0.864	-0.913	22.339	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.019	-0.006	19.383	0.002	0.002	0.000	0.000	0.000	0.000
114	A	115	ASN	0	0.000	0.010	23.892	0.000	0.000	0.000	0.000	0.000	0.000
115	A	116	SER	0	-0.007	-0.006	24.779	0.007	0.007	0.000	0.000	0.000	0.000
116	A	117	TYR	0	0.010	0.024	26.752	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	118	ILE	0	0.028	0.006	28.179	0.006	0.006	0.000	0.000	0.000	0.000
118	A	119	ASP	-1	-0.737	-0.857	25.853	0.089	0.089	0.000	0.000	0.000	0.000
119	A	120	LYS	1	0.833	0.882	28.762	-0.043	-0.043	0.000	0.000	0.000	0.000
120	A	121	LYS	1	0.882	0.961	27.211	-0.093	-0.093	0.000	0.000	0.000	0.000
121	A	122	GLU	-1	-0.861	-0.914	25.350	0.106	0.106	0.000	0.000	0.000	0.000
122	A	123	VAL	0	-0.027	0.007	29.433	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	124	PRO	0	0.004	0.028	32.727	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	125	ASN	0	0.000	-0.005	35.580	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.690	-0.782	36.868	0.030	0.030	0.000	0.000	0.000	0.000
126	A	127	THR	0	-0.021	-0.007	34.261	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	128	ASN	0	-0.014	-0.006	36.095	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	129	LEU	0	0.013	0.010	30.182	0.003	0.003	0.000	0.000	0.000	0.000
129	A	130	ASN	0	0.033	0.021	29.110	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	131	LEU	0	-0.010	0.012	27.344	0.006	0.006	0.000	0.000	0.000	0.000
131	A	132	THR	0	0.024	-0.007	22.198	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	133	PHE	0	0.017	0.023	21.551	0.011	0.011	0.000	0.000	0.000	0.000
133	A	134	ALA	0	0.001	-0.005	17.569	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	135	THR	0	0.058	0.035	16.972	0.006	0.006	0.000	0.000	0.000	0.000
135	A	136	ALA	0	0.005	0.006	13.381	-0.015	-0.015	0.000	0.000	0.000	0.000
136	A	137	ASP	-1	-0.814	-0.903	12.466	0.024	0.024	0.000	0.000	0.000	0.000
137	A	138	LYS	1	0.824	0.946	15.452	0.127	0.127	0.000	0.000	0.000	0.000
138	A	139	GLU	-1	-0.810	-0.859	19.125	0.053	0.053	0.000	0.000	0.000	0.000
139	A	140	THR	0	-0.037	0.012	21.530	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	141	SER	0	0.058	0.009	24.979	0.010	0.010	0.000	0.000	0.000	0.000
141	A	142	LYS	1	0.845	0.933	27.560	-0.017	-0.017	0.000	0.000	0.000	0.000
142	A	143	ASN	0	0.007	0.018	30.755	0.008	0.008	0.000	0.000	0.000	0.000
143	A	144	VAL	0	-0.012	0.001	32.407	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	145	LYS	1	0.948	0.984	34.946	-0.019	-0.019	0.000	0.000	0.000	0.000
145	A	146	VAL	0	0.013	0.022	33.580	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	147	GLU	-1	-0.801	-0.891	36.751	0.022	0.022	0.000	0.000	0.000	0.000
147	A	148	TYR	0	-0.078	-0.062	34.625	0.001	0.001	0.000	0.000	0.000	0.000
148	A	149	GLN	0	0.067	0.064	40.660	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	150	LYS	1	0.873	0.938	43.778	-0.024	-0.024	0.000	0.000	0.000	0.000
150	A	151	PRO	0	0.012	0.027	47.084	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	152	ILE	0	-0.016	0.019	49.321	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	153	VAL	0	-0.023	-0.027	52.300	0.001	0.001	0.000	0.000	0.000	0.000
153	A	154	LYS	1	0.919	0.972	55.316	-0.015	-0.015	0.000	0.000	0.000	0.000
154	A	155	ASP	-1	-0.850	-0.886	58.860	0.015	0.015	0.000	0.000	0.000	0.000
155	A	156	GLU	-1	-0.721	-0.844	58.863	0.017	0.017	0.000	0.000	0.000	0.000
156	A	157	SER	0	-0.045	-0.005	56.952	0.001	0.001	0.000	0.000	0.000	0.000
157	A	158	ASN	0	-0.016	-0.036	52.776	0.001	0.001	0.000	0.000	0.000	0.000
158	A	159	ILE	0	-0.002	-0.003	49.318	0.001	0.001	0.000	0.000	0.000	0.000
159	A	160	GLN	0	-0.008	-0.006	43.697	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	161	SER	0	-0.030	-0.023	43.925	0.001	0.001	0.000	0.000	0.000	0.000
161	A	162	ILE	0	0.018	0.034	36.965	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	163	PHE	0	0.014	0.012	37.733	0.000	0.000	0.000	0.000	0.000	0.000
163	A	164	SER	0	-0.045	-0.056	35.675	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	165	HIS	0	-0.035	-0.018	30.010	0.000	0.000	0.000	0.000	0.000	0.000
165	A	166	LEU	0	0.049	0.037	32.805	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	167	ASP	-1	-0.737	-0.837	32.021	0.054	0.054	0.000	0.000	0.000	0.000
167	A	168	THR	0	0.074	0.024	30.929	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	169	THR	0	-0.014	-0.006	30.171	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	170	LYS	1	0.789	0.887	33.023	-0.052	-0.052	0.000	0.000	0.000	0.000
170	A	171	HIS	0	0.027	0.020	35.714	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.819	-0.877	36.637	0.040	0.040	0.000	0.000	0.000	0.000
172	A	173	VAL	0	0.051	0.034	36.662	0.001	0.001	0.000	0.000	0.000	0.000
173	A	174	GLU	-1	-0.735	-0.820	36.478	0.051	0.051	0.000	0.000	0.000	0.000
174	A	175	GLN	0	-0.023	-0.005	38.765	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	176	THR	0	-0.001	0.005	38.977	0.001	0.001	0.000	0.000	0.000	0.000
176	A	177	ILE	0	-0.020	-0.019	41.594	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	178	TYR	0	-0.040	-0.026	41.156	0.002	0.002	0.000	0.000	0.000	0.000
178	A	179	VAL	0	0.040	-0.003	46.615	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	180	ASN	0	0.009	0.006	50.299	0.000	0.000	0.000	0.000	0.000	0.000
180	A	181	PRO	0	0.024	0.021	47.755	0.001	0.001	0.000	0.000	0.000	0.000
181	A	182	LEU	0	0.021	0.007	49.726	0.001	0.001	0.000	0.000	0.000	0.000
182	A	183	LYS	1	0.772	0.921	48.788	-0.032	-0.032	0.000	0.000	0.000	0.000
183	A	184	LEU	0	-0.015	0.002	54.142	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	185	ASN	0	0.050	0.027	57.535	0.001	0.001	0.000	0.000	0.000	0.000
185	A	186	ALA	0	0.026	0.037	57.992	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	187	LYS	1	0.936	0.957	59.946	-0.016	-0.016	0.000	0.000	0.000	0.000
187	A	188	ASN	0	-0.046	-0.033	62.443	0.000	0.000	0.000	0.000	0.000	0.000
188	A	189	THR	0	0.052	0.030	56.041	0.000	0.000	0.000	0.000	0.000	0.000
189	A	190	ASN	0	-0.004	0.010	57.522	0.001	0.001	0.000	0.000	0.000	0.000
190	A	191	VAL	0	0.011	-0.002	51.116	0.000	0.000	0.000	0.000	0.000	0.000
191	A	192	THR	0	-0.024	-0.010	53.947	0.000	0.000	0.000	0.000	0.000	0.000
192	A	193	ILE	0	0.009	0.013	47.468	0.000	0.000	0.000	0.000	0.000	0.000
193	A	194	LYS	1	0.806	0.902	50.196	-0.016	-0.016	0.000	0.000	0.000	0.000
194	A	195	SER	0	0.007	0.010	48.259	0.001	0.001	0.000	0.000	0.000	0.000
195	A	196	GLY	0	0.040	0.014	48.054	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	197	GLY	0	0.009	0.000	48.894	0.001	0.001	0.000	0.000	0.000	0.000
197	A	198	VAL	0	-0.065	-0.030	50.894	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	199	ALA	0	0.044	0.023	51.764	0.001	0.001	0.000	0.000	0.000	0.000
199	A	200	ASP	-1	-0.707	-0.821	51.891	0.017	0.017	0.000	0.000	0.000	0.000
200	A	201	ASN	0	-0.033	-0.006	54.152	0.001	0.001	0.000	0.000	0.000	0.000
201	A	202	GLY	0	0.029	0.001	56.072	0.000	0.000	0.000	0.000	0.000	0.000
202	A	203	ASP	-1	-0.782	-0.860	57.103	0.012	0.012	0.000	0.000	0.000	0.000
203	A	204	TYR	0	-0.047	-0.055	55.474	0.001	0.001	0.000	0.000	0.000	0.000
204	A	205	TYR	0	-0.072	-0.047	50.186	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	206	THR	0	-0.021	-0.019	52.525	0.001	0.001	0.000	0.000	0.000	0.000
206	A	207	GLY	0	0.007	0.008	50.125	0.001	0.001	0.000	0.000	0.000	0.000
207	A	208	ASP	-1	-0.864	-0.913	46.128	0.012	0.012	0.000	0.000	0.000	0.000
208	A	209	GLY	0	0.092	0.051	45.083	0.000	0.000	0.000	0.000	0.000	0.000
209	A	210	SER	0	-0.094	-0.032	45.059	0.000	0.000	0.000	0.000	0.000	0.000
210	A	211	THR	0	0.027	-0.001	43.274	0.000	0.000	0.000	0.000	0.000	0.000
211	A	212	ILE	0	0.000	0.010	44.883	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	213	ILE	0	-0.025	0.001	46.353	0.002	0.002	0.000	0.000	0.000	0.000
213	A	214	ASP	-1	-0.724	-0.852	48.612	0.022	0.022	0.000	0.000	0.000	0.000
214	A	215	SER	0	-0.037	-0.032	49.811	0.001	0.001	0.000	0.000	0.000	0.000
215	A	216	ASN	0	-0.060	-0.019	45.930	0.002	0.002	0.000	0.000	0.000	0.000
216	A	217	THR	0	-0.016	-0.004	45.250	0.001	0.001	0.000	0.000	0.000	0.000
217	A	218	GLU	-1	-0.832	-0.842	40.920	0.043	0.043	0.000	0.000	0.000	0.000
218	A	219	ILE	0	-0.017	-0.017	44.598	0.000	0.000	0.000	0.000	0.000	0.000
219	A	220	LYS	1	0.847	0.928	42.822	-0.041	-0.041	0.000	0.000	0.000	0.000
220	A	221	VAL	0	0.002	-0.007	45.782	0.000	0.000	0.000	0.000	0.000	0.000
221	A	222	TYR	0	-0.009	-0.008	42.277	0.001	0.001	0.000	0.000	0.000	0.000
222	A	223	LYS	1	0.882	0.950	47.083	-0.030	-0.030	0.000	0.000	0.000	0.000
223	A	224	VAL	0	0.008	0.019	46.033	0.002	0.002	0.000	0.000	0.000	0.000
224	A	225	ALA	0	0.064	0.035	48.376	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	226	SER	0	0.036	0.007	49.878	0.001	0.001	0.000	0.000	0.000	0.000
226	A	227	GLY	0	0.018	0.019	50.016	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	228	GLN	0	-0.040	-0.021	44.390	0.000	0.000	0.000	0.000	0.000	0.000
228	A	229	GLN	0	0.045	0.023	43.270	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	230	LEU	0	0.011	0.017	42.653	0.003	0.003	0.000	0.000	0.000	0.000
230	A	231	PRO	0	0.019	0.046	38.118	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	232	GLN	0	0.074	0.039	40.117	0.000	0.000	0.000	0.000	0.000	0.000
232	A	233	SER	0	0.060	0.019	35.824	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	234	ASN	0	-0.019	-0.022	37.908	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	235	LYS	1	0.877	0.946	31.126	-0.063	-0.063	0.000	0.000	0.000	0.000
235	A	236	ILE	0	-0.020	0.015	36.704	0.002	0.002	0.000	0.000	0.000	0.000
236	A	237	TYR	0	0.079	0.047	29.905	0.002	0.002	0.000	0.000	0.000	0.000
237	A	238	ASP	-1	-0.763	-0.855	33.828	0.071	0.071	0.000	0.000	0.000	0.000
238	A	239	TYR	0	0.038	0.014	36.133	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	240	SER	0	-0.061	-0.030	37.969	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	241	GLN	0	0.021	0.034	38.648	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	242	TYR	0	-0.013	0.004	40.511	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	243	GLU	-1	-0.729	-0.844	44.721	0.034	0.034	0.000	0.000	0.000	0.000
243	A	244	ASP	-1	-0.724	-0.831	45.718	0.038	0.038	0.000	0.000	0.000	0.000
244	A	245	VAL	0	0.023	0.001	47.477	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	246	THR	0	0.023	0.002	47.675	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	247	ASN	0	-0.012	0.010	50.276	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	248	SER	0	-0.018	0.005	53.120	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	249	VAL	0	0.016	0.037	52.511	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	250	THR	0	-0.024	-0.030	55.390	0.000	0.000	0.000	0.000	0.000	0.000
250	A	251	ILE	0	-0.015	-0.012	50.424	0.000	0.000	0.000	0.000	0.000	0.000
251	A	252	ASN	0	-0.021	-0.004	54.524	0.000	0.000	0.000	0.000	0.000	0.000
252	A	253	LYS	1	0.892	0.927	48.421	-0.029	-0.029	0.000	0.000	0.000	0.000
253	A	254	ASN	0	0.032	0.058	53.013	0.000	0.000	0.000	0.000	0.000	0.000
254	A	255	TYR	0	-0.021	0.010	55.704	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	256	GLY	0	0.031	0.006	56.393	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	257	THR	0	-0.013	-0.011	54.818	0.001	0.001	0.000	0.000	0.000	0.000
257	A	258	ASN	0	0.019	0.004	50.582	0.001	0.001	0.000	0.000	0.000	0.000
258	A	259	MET	0	0.015	0.030	51.901	0.000	0.000	0.000	0.000	0.000	0.000
259	A	260	ALA	0	0.001	0.020	51.110	0.000	0.000	0.000	0.000	0.000	0.000
260	A	261	ASN	0	0.012	0.005	53.138	0.000	0.000	0.000	0.000	0.000	0.000
261	A	262	ILE	0	0.026	0.016	50.128	0.001	0.001	0.000	0.000	0.000	0.000
262	A	263	ASN	0	-0.049	-0.029	54.777	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	264	PHE	0	0.039	0.018	51.227	0.001	0.001	0.000	0.000	0.000	0.000
264	A	265	GLY	0	0.067	0.054	57.258	0.000	0.000	0.000	0.000	0.000	0.000
265	A	266	ASP	-1	-0.845	-0.926	60.038	0.018	0.018	0.000	0.000	0.000	0.000
266	A	267	ILE	0	-0.054	-0.007	54.706	0.001	0.001	0.000	0.000	0.000	0.000
267	A	268	ASP	-1	-0.814	-0.888	57.447	0.024	0.024	0.000	0.000	0.000	0.000
268	A	269	SER	0	-0.034	0.004	52.705	0.001	0.001	0.000	0.000	0.000	0.000
269	A	270	ALA	0	-0.015	0.008	49.025	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	271	TYR	0	0.024	-0.007	48.923	0.000	0.000	0.000	0.000	0.000	0.000
271	A	272	ILE	0	-0.006	0.013	42.389	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	273	VAL	0	-0.028	-0.016	45.791	0.000	0.000	0.000	0.000	0.000	0.000
273	A	274	LYS	1	0.871	0.958	38.450	-0.047	-0.047	0.000	0.000	0.000	0.000
274	A	275	VAL	0	-0.014	-0.021	42.762	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	276	VAL	0	0.047	0.033	39.103	0.001	0.001	0.000	0.000	0.000	0.000
276	A	277	SER	0	-0.043	-0.013	41.553	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	278	LYS	1	0.890	0.939	41.190	-0.030	-0.030	0.000	0.000	0.000	0.000
278	A	279	TYR	0	-0.030	-0.006	36.144	0.000	0.000	0.000	0.000	0.000	0.000
279	A	280	THR	0	-0.022	-0.011	41.806	0.000	0.000	0.000	0.000	0.000	0.000
280	A	281	PRO	0	-0.017	-0.007	39.104	0.000	0.000	0.000	0.000	0.000	0.000
281	A	282	GLY	0	0.083	0.056	37.509	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	283	ALA	0	0.010	0.014	38.561	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	284	GLU	-1	-0.787	-0.865	34.026	0.022	0.022	0.000	0.000	0.000	0.000
284	A	285	ASP	-1	-0.895	-0.934	34.389	0.013	0.013	0.000	0.000	0.000	0.000
285	A	286	ASP	-1	-0.925	-0.958	36.891	0.006	0.006	0.000	0.000	0.000	0.000
286	A	287	LEU	0	-0.072	-0.027	36.495	0.000	0.000	0.000	0.000	0.000	0.000
287	A	288	ALA	0	0.028	0.040	39.859	0.000	0.000	0.000	0.000	0.000	0.000
288	A	289	VAL	0	0.014	0.004	39.148	0.000	0.000	0.000	0.000	0.000	0.000
289	A	290	GLN	0	0.052	0.024	42.054	0.000	0.000	0.000	0.000	0.000	0.000
290	A	291	GLN	0	0.004	0.007	44.332	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	292	GLY	0	0.035	0.032	46.073	0.001	0.001	0.000	0.000	0.000	0.000
292	A	293	VAL	0	-0.039	-0.029	47.775	0.000	0.000	0.000	0.000	0.000	0.000
293	A	294	ARG	1	0.869	0.913	50.465	-0.017	-0.017	0.000	0.000	0.000	0.000
294	A	295	MET	0	-0.036	0.024	53.733	0.001	0.001	0.000	0.000	0.000	0.000
295	A	296	THR	0	-0.043	-0.023	55.396	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	297	THR	0	0.033	0.016	58.724	0.000	0.000	0.000	0.000	0.000	0.000
297	A	298	THR	0	-0.016	-0.006	61.337	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	299	ASN	0	0.066	0.052	64.698	0.000	0.000	0.000	0.000	0.000	0.000
299	A	300	LYS	1	1.020	0.996	65.950	-0.014	-0.014	0.000	0.000	0.000	0.000
300	A	301	TYR	0	-0.059	-0.012	68.328	0.000	0.000	0.000	0.000	0.000	0.000
301	A	302	ASN	0	-0.016	0.007	69.862	0.000	0.000	0.000	0.000	0.000	0.000
302	A	303	TYR	0	-0.021	0.005	66.449	0.000	0.000	0.000	0.000	0.000	0.000
303	A	304	SER	0	-0.001	0.014	63.581	0.001	0.001	0.000	0.000	0.000	0.000
304	A	305	SER	0	-0.046	-0.045	61.272	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	306	TYR	0	-0.022	0.006	58.525	0.000	0.000	0.000	0.000	0.000	0.000
306	A	307	ALA	0	0.015	0.015	54.136	0.000	0.000	0.000	0.000	0.000	0.000
307	A	308	GLY	0	0.001	-0.001	52.882	0.001	0.001	0.000	0.000	0.000	0.000
308	A	309	TYR	0	-0.032	-0.028	44.376	0.000	0.000	0.000	0.000	0.000	0.000
309	A	310	THR	0	0.025	0.013	46.518	0.000	0.000	0.000	0.000	0.000	0.000
310	A	311	ASN	0	-0.001	0.034	41.608	0.001	0.001	0.000	0.000	0.000	0.000
311	A	312	THR	0	0.045	-0.008	41.301	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	313	ILE	0	-0.035	-0.003	36.576	0.002	0.002	0.000	0.000	0.000	0.000
313	A	314	LEU	0	0.008	0.013	36.101	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	315	SER	0	0.007	-0.003	32.433	0.003	0.003	0.000	0.000	0.000	0.000
315	A	316	THR	0	0.013	0.009	28.648	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	317	THR	0	-0.040	-0.024	27.594	0.002	0.002	0.000	0.000	0.000	0.000
317	A	318	ASP	-1	-0.744	-0.844	22.928	0.018	0.018	0.000	0.000	0.000	0.000
318	A	319	SER	0	0.036	0.023	24.852	-0.005	-0.005	0.000	0.000	0.000	0.000
319	A	320	GLY	0	0.012	-0.011	21.477	0.001	0.001	0.000	0.000	0.000	0.000
320	A	321	GLY	0	0.021	0.037	22.454	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	322	GLY	0	-0.004	-0.020	21.967	-0.005	-0.005	0.000	0.000	0.000	0.000
322	A	323	ASP	-1	-0.796	-0.911	23.032	-0.085	-0.085	0.000	0.000	0.000	0.000
323	A	324	GLY	0	0.028	0.020	23.292	-0.014	-0.014	0.000	0.000	0.000	0.000
324	A	325	THR	0	-0.055	-0.024	24.520	0.012	0.012	0.000	0.000	0.000	0.000
325	A	326	VAL	0	0.008	-0.004	25.111	-0.013	-0.013	0.000	0.000	0.000	0.000
326	A	327	LYS	1	0.813	0.922	18.902	0.269	0.269	0.000	0.000	0.000	0.000
327	A	328	PRO	-1	-0.925	-0.947	25.438	-0.130	-0.130	0.000	0.000	0.000	0.000
328	A	401	MG2	2	0.462	1.601	38.523	-0.031	-0.031	0.000	0.000	0.000	0.000
329	A	501	HOH	0	-0.066	-0.085	39.079	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	502	HOH	0	-0.064	-0.094	36.678	0.000	0.000	0.000	0.000	0.000	0.000
331	A	503	HOH	0	-0.084	-0.083	53.494	0.000	0.000	0.000	0.000	0.000	0.000
332	A	504	HOH	0	-0.034	-0.004	66.378	0.000	0.000	0.000	0.000	0.000	0.000
333	A	505	HOH	0	-0.046	-0.069	16.011	0.010	0.010	0.000	0.000	0.000	0.000
334	A	506	HOH	0	-0.024	-0.035	23.295	-0.003	-0.003	0.000	0.000	0.000	0.000
335	A	507	HOH	0	-0.038	-0.040	35.773	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	508	HOH	0	-0.037	-0.074	34.493	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	509	HOH	0	-0.013	-0.007	33.813	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	510	HOH	0	-0.005	0.022	25.257	-0.005	-0.005	0.000	0.000	0.000	0.000
339	A	511	HOH	0	-0.032	-0.045	18.542	0.003	0.003	0.000	0.000	0.000	0.000
340	A	512	HOH	0	-0.043	-0.042	55.376	0.000	0.000	0.000	0.000	0.000	0.000
341	A	513	HOH	0	-0.035	-0.044	32.190	0.001	0.001	0.000	0.000	0.000	0.000
342	A	514	HOH	0	-0.039	-0.052	52.927	0.000	0.000	0.000	0.000	0.000	0.000
343	A	515	HOH	0	-0.033	-0.037	43.853	0.000	0.000	0.000	0.000	0.000	0.000
344	A	516	HOH	0	0.018	-0.005	46.176	0.001	0.001	0.000	0.000	0.000	0.000
345	A	517	HOH	0	-0.029	-0.024	31.386	0.002	0.002	0.000	0.000	0.000	0.000
346	A	518	HOH	0	-0.049	-0.052	41.613	0.000	0.000	0.000	0.000	0.000	0.000
347	A	519	HOH	0	-0.006	-0.020	54.677	0.000	0.000	0.000	0.000	0.000	0.000
348	A	520	HOH	0	-0.030	-0.034	18.604	0.008	0.008	0.000	0.000	0.000	0.000
349	A	521	HOH	0	-0.039	-0.039	34.257	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	522	HOH	0	-0.057	-0.061	22.995	0.003	0.003	0.000	0.000	0.000	0.000
351	A	523	HOH	0	-0.027	-0.032	49.894	0.000	0.000	0.000	0.000	0.000	0.000
352	A	524	HOH	0	-0.071	-0.062	38.994	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	525	HOH	0	-0.021	-0.033	64.927	0.000	0.000	0.000	0.000	0.000	0.000
354	A	526	HOH	0	-0.061	-0.047	29.876	0.002	0.002	0.000	0.000	0.000	0.000
355	A	527	HOH	0	-0.031	-0.013	28.112	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	528	HOH	0	-0.034	-0.037	12.604	-0.010	-0.010	0.000	0.000	0.000	0.000
357	A	529	HOH	0	-0.054	-0.044	34.873	0.000	0.000	0.000	0.000	0.000	0.000
358	A	530	HOH	0	-0.004	-0.021	44.170	0.000	0.000	0.000	0.000	0.000	0.000
359	A	531	HOH	0	-0.046	-0.046	49.327	0.000	0.000	0.000	0.000	0.000	0.000
360	A	532	HOH	0	-0.022	-0.025	22.342	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	533	HOH	0	-0.010	-0.002	59.319	0.000	0.000	0.000	0.000	0.000	0.000
362	A	534	HOH	0	-0.045	-0.041	38.173	0.000	0.000	0.000	0.000	0.000	0.000
363	A	535	HOH	0	-0.004	0.003	25.017	0.000	0.000	0.000	0.000	0.000	0.000
364	A	536	HOH	0	-0.024	-0.027	43.041	0.000	0.000	0.000	0.000	0.000	0.000
365	A	537	HOH	0	-0.024	-0.028	40.231	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	538	HOH	0	-0.020	-0.008	30.532	0.001	0.001	0.000	0.000	0.000	0.000
367	A	539	HOH	0	0.000	0.001	49.765	0.000	0.000	0.000	0.000	0.000	0.000
368	A	540	HOH	0	-0.061	-0.049	43.855	0.000	0.000	0.000	0.000	0.000	0.000
369	A	541	HOH	0	-0.048	-0.041	8.700	0.062	0.062	0.000	0.000	0.000	0.000
370	A	542	HOH	0	-0.015	-0.016	63.399	0.000	0.000	0.000	0.000	0.000	0.000
371	A	543	HOH	0	-0.022	-0.030	57.707	0.000	0.000	0.000	0.000	0.000	0.000
372	A	544	HOH	0	-0.020	-0.025	27.175	0.003	0.003	0.000	0.000	0.000	0.000
373	A	545	HOH	0	-0.030	-0.036	32.913	0.000	0.000	0.000	0.000	0.000	0.000
374	A	546	HOH	0	0.007	-0.017	35.932	0.002	0.002	0.000	0.000	0.000	0.000
375	A	547	HOH	0	-0.034	-0.033	57.131	0.000	0.000	0.000	0.000	0.000	0.000
376	A	548	HOH	0	-0.031	-0.036	72.800	0.000	0.000	0.000	0.000	0.000	0.000
377	A	549	HOH	0	-0.070	-0.053	10.345	-0.020	-0.020	0.000	0.000	0.000	0.000
378	A	550	HOH	0	-0.035	-0.036	28.261	0.000	0.000	0.000	0.000	0.000	0.000
379	A	551	HOH	0	-0.026	-0.028	45.499	0.001	0.001	0.000	0.000	0.000	0.000
380	A	552	HOH	0	-0.089	-0.078	15.598	-0.005	-0.005	0.000	0.000	0.000	0.000
381	A	553	HOH	0	-0.017	-0.023	39.600	0.000	0.000	0.000	0.000	0.000	0.000
382	A	554	HOH	0	-0.001	0.002	42.825	0.000	0.000	0.000	0.000	0.000	0.000
383	A	555	HOH	0	0.046	0.041	46.870	0.000	0.000	0.000	0.000	0.000	0.000
384	A	556	HOH	0	-0.026	-0.011	58.675	0.000	0.000	0.000	0.000	0.000	0.000
385	A	557	HOH	0	0.033	0.021	47.521	0.001	0.001	0.000	0.000	0.000	0.000
386	A	558	HOH	0	0.005	0.015	50.699	0.000	0.000	0.000	0.000	0.000	0.000
387	A	559	HOH	0	-0.006	-0.016	43.261	0.001	0.001	0.000	0.000	0.000	0.000
388	A	560	HOH	0	-0.034	-0.031	26.304	0.001	0.001	0.000	0.000	0.000	0.000
389	A	561	HOH	0	-0.016	-0.001	32.321	0.001	0.001	0.000	0.000	0.000	0.000
390	A	562	HOH	0	0.001	0.011	28.450	0.000	0.000	0.000	0.000	0.000	0.000
391	A	563	HOH	0	-0.029	-0.043	64.030	0.000	0.000	0.000	0.000	0.000	0.000
392	A	564	HOH	0	-0.059	-0.051	25.842	0.002	0.002	0.000	0.000	0.000	0.000
393	A	565	HOH	0	-0.037	-0.034	50.184	0.000	0.000	0.000	0.000	0.000	0.000
394	A	566	HOH	0	-0.052	-0.044	54.284	0.000	0.000	0.000	0.000	0.000	0.000
395	A	567	HOH	0	-0.048	-0.039	27.598	-0.002	-0.002	0.000	0.000	0.000	0.000
396	A	568	HOH	0	-0.018	-0.026	26.242	-0.003	-0.003	0.000	0.000	0.000	0.000
397	A	569	HOH	0	-0.013	0.007	17.895	0.014	0.014	0.000	0.000	0.000	0.000
398	A	570	HOH	0	-0.017	-0.003	30.066	0.000	0.000	0.000	0.000	0.000	0.000
399	A	571	HOH	0	-0.014	-0.023	17.387	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	572	HOH	0	0.011	0.014	41.881	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	573	HOH	0	-0.049	-0.033	15.817	0.001	0.001	0.000	0.000	0.000	0.000
402	A	574	HOH	0	-0.052	-0.062	2.875	1.444	0.662	0.295	1.020	-0.533	-0.004
403	A	575	HOH	0	-0.024	-0.024	20.540	0.002	0.002	0.000	0.000	0.000	0.000
404	A	576	HOH	0	-0.057	-0.051	11.157	-0.027	-0.027	0.000	0.000	0.000	0.000
405	A	577	HOH	0	-0.077	-0.051	17.666	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	578	HOH	0	-0.010	0.008	48.352	0.001	0.001	0.000	0.000	0.000	0.000
407	A	579	HOH	0	-0.008	-0.020	19.181	0.004	0.004	0.000	0.000	0.000	0.000
408	A	580	HOH	0	-0.013	-0.002	32.219	0.000	0.000	0.000	0.000	0.000	0.000
409	A	581	HOH	0	-0.071	-0.058	50.130	0.000	0.000	0.000	0.000	0.000	0.000
410	A	582	HOH	0	-0.039	-0.039	47.389	0.000	0.000	0.000	0.000	0.000	0.000
411	A	583	HOH	0	0.009	0.015	35.672	0.001	0.001	0.000	0.000	0.000	0.000
412	A	584	HOH	0	-0.047	-0.037	26.944	0.003	0.003	0.000	0.000	0.000	0.000
413	A	585	HOH	0	0.009	0.013	34.089	-0.002	-0.002	0.000	0.000	0.000	0.000
414	A	586	HOH	0	-0.038	-0.032	46.294	0.001	0.001	0.000	0.000	0.000	0.000
415	A	587	HOH	0	-0.043	-0.033	69.129	0.000	0.000	0.000	0.000	0.000	0.000
416	A	588	HOH	0	-0.064	-0.055	29.424	0.000	0.000	0.000	0.000	0.000	0.000
417	A	589	HOH	0	-0.047	-0.037	30.407	0.001	0.001	0.000	0.000	0.000	0.000
418	A	590	HOH	0	-0.019	-0.012	30.281	0.002	0.002	0.000	0.000	0.000	0.000
419	A	591	HOH	0	-0.024	-0.021	38.513	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	592	HOH	0	-0.033	-0.027	73.510	0.000	0.000	0.000	0.000	0.000	0.000
421	A	593	HOH	0	-0.001	-0.017	66.190	0.000	0.000	0.000	0.000	0.000	0.000
422	A	594	HOH	0	0.019	-0.003	51.166	0.000	0.000	0.000	0.000	0.000	0.000
423	A	595	HOH	0	-0.021	0.009	32.794	0.003	0.003	0.000	0.000	0.000	0.000
424	A	596	HOH	0	0.005	-0.001	58.170	0.000	0.000	0.000	0.000	0.000	0.000
425	A	597	HOH	0	-0.029	-0.027	7.718	-0.074	-0.074	0.000	0.000	0.000	0.000
426	A	598	HOH	0	-0.033	-0.027	45.951	0.000	0.000	0.000	0.000	0.000	0.000
427	A	599	HOH	0	-0.027	-0.027	56.628	0.000	0.000	0.000	0.000	0.000	0.000
428	A	600	HOH	0	-0.002	0.010	43.073	0.000	0.000	0.000	0.000	0.000	0.000
429	A	601	HOH	0	-0.033	-0.025	61.864	0.000	0.000	0.000	0.000	0.000	0.000
430	A	602	HOH	0	-0.066	-0.071	31.454	-0.002	-0.002	0.000	0.000	0.000	0.000
431	A	603	HOH	0	-0.028	-0.034	62.359	0.000	0.000	0.000	0.000	0.000	0.000
432	A	604	HOH	0	-0.029	-0.026	24.894	0.005	0.005	0.000	0.000	0.000	0.000
433	A	605	HOH	0	-0.060	-0.040	24.017	0.003	0.003	0.000	0.000	0.000	0.000
434	A	606	HOH	0	0.014	0.007	42.276	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	607	HOH	0	-0.019	-0.012	41.651	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	608	HOH	0	-0.031	-0.029	21.285	0.006	0.006	0.000	0.000	0.000	0.000
437	A	609	HOH	0	-0.009	-0.016	48.790	0.000	0.000	0.000	0.000	0.000	0.000
438	A	610	HOH	0	-0.043	-0.032	18.179	-0.007	-0.007	0.000	0.000	0.000	0.000
439	A	611	HOH	0	0.007	0.023	16.788	0.008	0.008	0.000	0.000	0.000	0.000
440	A	612	HOH	0	-0.025	-0.022	51.334	0.000	0.000	0.000	0.000	0.000	0.000
441	A	613	HOH	0	-0.033	-0.036	31.818	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	614	HOH	0	0.009	0.026	50.881	0.000	0.000	0.000	0.000	0.000	0.000
443	A	615	HOH	0	-0.038	-0.028	52.674	0.000	0.000	0.000	0.000	0.000	0.000
444	A	616	HOH	0	-0.034	-0.030	31.114	0.000	0.000	0.000	0.000	0.000	0.000
445	A	617	HOH	0	0.024	0.024	69.944	0.000	0.000	0.000	0.000	0.000	0.000
446	A	618	HOH	0	0.001	-0.030	37.077	0.000	0.000	0.000	0.000	0.000	0.000
447	A	619	HOH	0	-0.007	-0.007	32.972	0.000	0.000	0.000	0.000	0.000	0.000
448	A	620	HOH	0	-0.024	-0.024	33.067	0.002	0.002	0.000	0.000	0.000	0.000
449	A	621	HOH	0	-0.029	-0.026	43.704	0.000	0.000	0.000	0.000	0.000	0.000
450	A	622	HOH	0	-0.039	-0.027	42.267	0.000	0.000	0.000	0.000	0.000	0.000
451	A	623	HOH	0	-0.050	-0.028	61.722	0.000	0.000	0.000	0.000	0.000	0.000
452	A	624	HOH	0	-0.018	-0.014	48.626	0.000	0.000	0.000	0.000	0.000	0.000
453	A	625	HOH	0	-0.006	0.003	58.164	0.000	0.000	0.000	0.000	0.000	0.000
454	A	626	HOH	0	-0.034	-0.024	11.047	0.002	0.002	0.000	0.000	0.000	0.000
455	A	627	HOH	0	-0.021	-0.005	25.141	0.003	0.003	0.000	0.000	0.000	0.000
456	A	628	HOH	0	-0.039	-0.023	56.318	0.000	0.000	0.000	0.000	0.000	0.000
457	A	629	HOH	0	-0.039	-0.027	30.012	0.001	0.001	0.000	0.000	0.000	0.000
458	A	630	HOH	0	-0.037	-0.018	63.486	0.000	0.000	0.000	0.000	0.000	0.000
459	A	631	HOH	0	-0.042	-0.029	43.763	0.000	0.000	0.000	0.000	0.000	0.000
460	A	632	HOH	0	-0.042	-0.023	28.356	0.000	0.000	0.000	0.000	0.000	0.000
461	A	633	HOH	0	-0.001	-0.006	35.357	0.001	0.001	0.000	0.000	0.000	0.000
462	A	634	HOH	0	0.002	0.013	42.792	0.000	0.000	0.000	0.000	0.000	0.000
463	A	635	HOH	0	-0.025	-0.026	42.022	0.001	0.001	0.000	0.000	0.000	0.000
464	A	636	HOH	0	0.017	0.017	51.192	0.000	0.000	0.000	0.000	0.000	0.000
465	A	637	HOH	0	-0.027	-0.023	7.835	0.046	0.046	0.000	0.000	0.000	0.000
466	A	638	HOH	0	0.037	0.031	62.869	0.000	0.000	0.000	0.000	0.000	0.000
467	A	639	HOH	0	-0.042	-0.029	58.165	0.000	0.000	0.000	0.000	0.000	0.000
468	A	640	HOH	0	0.022	0.027	22.695	-0.001	-0.001	0.000	0.000	0.000	0.000
469	A	641	HOH	0	-0.014	-0.017	64.602	0.000	0.000	0.000	0.000	0.000	0.000
470	A	642	HOH	0	-0.015	-0.021	62.810	0.000	0.000	0.000	0.000	0.000	0.000
471	A	643	HOH	0	0.021	0.010	29.526	0.000	0.000	0.000	0.000	0.000	0.000
472	A	644	HOH	0	-0.018	-0.018	42.093	0.000	0.000	0.000	0.000	0.000	0.000
473	A	645	HOH	0	0.068	-0.012	40.647	0.000	0.000	0.000	0.000	0.000	0.000
474	A	646	HOH	0	-0.050	-0.031	42.712	0.000	0.000	0.000	0.000	0.000	0.000
475	A	647	HOH	0	-0.029	-0.024	26.058	-0.002	-0.002	0.000	0.000	0.000	0.000
476	A	648	HOH	0	-0.063	-0.048	34.736	0.000	0.000	0.000	0.000	0.000	0.000
477	A	649	HOH	0	0.009	0.004	60.553	0.000	0.000	0.000	0.000	0.000	0.000
478	A	650	HOH	0	-0.014	-0.019	21.473	-0.010	-0.010	0.000	0.000	0.000	0.000
479	A	651	HOH	0	-0.017	-0.017	40.504	0.000	0.000	0.000	0.000	0.000	0.000
480	A	652	HOH	0	0.037	0.030	53.009	0.000	0.000	0.000	0.000	0.000	0.000
481	A	653	HOH	0	0.024	0.002	53.189	0.000	0.000	0.000	0.000	0.000	0.000
482	A	654	HOH	0	0.011	-0.012	61.888	0.000	0.000	0.000	0.000	0.000	0.000
483	A	655	HOH	0	-0.044	-0.034	64.678	0.000	0.000	0.000	0.000	0.000	0.000
484	A	656	HOH	0	-0.048	-0.033	22.719	-0.001	-0.001	0.000	0.000	0.000	0.000
485	A	657	HOH	0	-0.031	-0.018	51.651	0.000	0.000	0.000	0.000	0.000	0.000
486	A	658	HOH	0	-0.039	-0.026	14.219	0.017	0.017	0.000	0.000	0.000	0.000
487	A	659	HOH	0	0.007	0.002	20.385	0.001	0.001	0.000	0.000	0.000	0.000
488	A	660	HOH	0	-0.055	-0.031	28.113	0.003	0.003	0.000	0.000	0.000	0.000
489	A	661	HOH	0	0.044	0.033	60.126	0.000	0.000	0.000	0.000	0.000	0.000
490	A	662	HOH	0	-0.065	-0.056	25.680	0.002	0.002	0.000	0.000	0.000	0.000
491	A	663	HOH	0	0.019	0.018	47.893	0.000	0.000	0.000	0.000	0.000	0.000
492	A	664	HOH	0	-0.036	-0.028	21.304	0.005	0.005	0.000	0.000	0.000	0.000
493	A	665	HOH	0	-0.033	-0.024	59.158	0.000	0.000	0.000	0.000	0.000	0.000
494	A	666	HOH	0	0.013	0.004	65.491	0.000	0.000	0.000	0.000	0.000	0.000
495	A	667	HOH	0	-0.010	-0.006	29.440	0.002	0.002	0.000	0.000	0.000	0.000
496	A	668	HOH	0	-0.034	-0.034	35.352	-0.001	-0.001	0.000	0.000	0.000	0.000
497	A	669	HOH	0	0.009	-0.001	44.287	0.000	0.000	0.000	0.000	0.000	0.000
498	A	670	HOH	0	0.024	0.051	39.940	0.000	0.000	0.000	0.000	0.000	0.000
499	A	671	HOH	0	0.005	-0.009	2.845	-0.246	0.322	0.546	-0.631	-0.483	-0.006
500	A	672	HOH	0	-0.032	-0.016	52.896	0.000	0.000	0.000	0.000	0.000	0.000
501	A	673	HOH	0	0.028	0.022	24.750	-0.002	-0.002	0.000	0.000	0.000	0.000
502	A	674	HOH	0	-0.048	-0.036	11.637	0.034	0.034	0.000	0.000	0.000	0.000
503	A	675	HOH	0	0.025	0.005	35.182	0.002	0.002	0.000	0.000	0.000	0.000
504	A	676	HOH	0	-0.003	0.003	29.474	-0.001	-0.001	0.000	0.000	0.000	0.000
505	A	677	HOH	0	-0.027	-0.016	10.512	0.021	0.021	0.000	0.000	0.000	0.000
506	A	678	HOH	0	-0.050	-0.032	59.586	0.000	0.000	0.000	0.000	0.000	0.000
507	A	679	HOH	0	-0.023	-0.015	48.510	0.000	0.000	0.000	0.000	0.000	0.000
508	A	680	HOH	0	-0.040	-0.026	48.219	-0.001	-0.001	0.000	0.000	0.000	0.000
509	A	681	HOH	0	-0.050	-0.039	28.031	0.002	0.002	0.000	0.000	0.000	0.000
510	A	682	HOH	0	-0.024	-0.019	27.249	-0.001	-0.001	0.000	0.000	0.000	0.000
511	A	683	HOH	0	-0.021	-0.018	23.975	-0.001	-0.001	0.000	0.000	0.000	0.000
512	A	684	HOH	0	-0.010	0.001	27.205	0.002	0.002	0.000	0.000	0.000	0.000
513	A	685	HOH	0	-0.043	-0.033	42.717	0.000	0.000	0.000	0.000	0.000	0.000
514	A	686	HOH	0	-0.017	-0.029	28.461	-0.003	-0.003	0.000	0.000	0.000	0.000
515	A	687	HOH	0	-0.041	-0.026	33.320	0.000	0.000	0.000	0.000	0.000	0.000
516	A	688	HOH	0	-0.025	-0.023	43.982	-0.001	-0.001	0.000	0.000	0.000	0.000
517	A	689	HOH	0	-0.019	-0.030	56.646	0.000	0.000	0.000	0.000	0.000	0.000
518	A	690	HOH	0	0.026	0.024	67.962	0.000	0.000	0.000	0.000	0.000	0.000
519	A	691	HOH	0	-0.019	-0.016	17.012	0.017	0.017	0.000	0.000	0.000	0.000
520	A	692	HOH	0	0.007	-0.001	11.399	0.013	0.013	0.000	0.000	0.000	0.000
521	A	693	HOH	0	-0.001	0.018	43.822	0.001	0.001	0.000	0.000	0.000	0.000
522	A	694	HOH	0	-0.028	-0.024	34.675	0.001	0.001	0.000	0.000	0.000	0.000
523	A	695	HOH	0	-0.012	0.008	35.615	-0.001	-0.001	0.000	0.000	0.000	0.000
524	A	696	HOH	0	-0.025	-0.019	50.042	0.000	0.000	0.000	0.000	0.000	0.000
525	A	697	HOH	0	0.000	0.008	35.458	0.000	0.000	0.000	0.000	0.000	0.000
526	A	698	HOH	0	-0.009	-0.007	18.129	0.003	0.003	0.000	0.000	0.000	0.000
527	A	699	HOH	0	0.034	0.020	53.871	0.000	0.000	0.000	0.000	0.000	0.000
528	A	700	HOH	0	-0.039	-0.026	57.267	0.000	0.000	0.000	0.000	0.000	0.000
529	A	701	HOH	0	0.020	0.002	53.348	0.000	0.000	0.000	0.000	0.000	0.000
530	A	702	HOH	0	0.025	0.014	33.760	0.001	0.001	0.000	0.000	0.000	0.000
531	A	703	HOH	0	-0.008	-0.014	20.214	-0.002	-0.002	0.000	0.000	0.000	0.000
532	A	704	HOH	0	-0.060	-0.040	42.309	0.001	0.001	0.000	0.000	0.000	0.000
533	A	705	HOH	0	-0.014	-0.020	19.336	-0.003	-0.003	0.000	0.000	0.000	0.000
534	A	706	HOH	0	-0.021	-0.009	26.854	0.004	0.004	0.000	0.000	0.000	0.000
535	A	707	HOH	0	0.017	0.001	61.638	0.000	0.000	0.000	0.000	0.000	0.000
536	A	708	HOH	0	-0.024	-0.019	41.409	-0.001	-0.001	0.000	0.000	0.000	0.000
537	A	709	HOH	0	0.011	0.007	34.714	0.000	0.000	0.000	0.000	0.000	0.000
538	A	710	HOH	0	-0.060	-0.034	62.350	0.000	0.000	0.000	0.000	0.000	0.000
539	A	711	HOH	0	-0.025	-0.019	38.861	0.001	0.001	0.000	0.000	0.000	0.000
540	A	712	HOH	0	-0.010	-0.013	22.498	-0.002	-0.002	0.000	0.000	0.000	0.000
541	A	713	HOH	0	-0.009	-0.008	22.303	-0.002	-0.002	0.000	0.000	0.000	0.000
542	A	714	HOH	0	0.012	0.004	28.843	-0.002	-0.002	0.000	0.000	0.000	0.000
543	A	715	HOH	0	0.000	-0.005	32.846	0.002	0.002	0.000	0.000	0.000	0.000
544	A	716	HOH	0	-0.054	-0.031	60.326	0.000	0.000	0.000	0.000	0.000	0.000
545	A	717	HOH	0	-0.034	-0.024	38.252	0.001	0.001	0.000	0.000	0.000	0.000
546	A	718	HOH	0	0.034	0.024	17.589	0.001	0.001	0.000	0.000	0.000	0.000
547	A	719	HOH	0	-0.028	-0.020	60.355	0.000	0.000	0.000	0.000	0.000	0.000
548	A	720	HOH	0	-0.015	-0.013	61.037	0.000	0.000	0.000	0.000	0.000	0.000
549	A	721	HOH	0	-0.011	-0.012	41.840	0.000	0.000	0.000	0.000	0.000	0.000
550	A	722	HOH	0	-0.031	-0.020	57.948	0.000	0.000	0.000	0.000	0.000	0.000
551	A	723	HOH	0	-0.011	0.000	51.198	0.000	0.000	0.000	0.000	0.000	0.000
552	A	724	HOH	0	-0.032	-0.023	30.498	0.000	0.000	0.000	0.000	0.000	0.000
553	A	725	HOH	0	-0.010	-0.010	17.381	0.000	0.000	0.000	0.000	0.000	0.000
554	A	726	HOH	0	-0.039	-0.027	24.564	-0.002	-0.002	0.000	0.000	0.000	0.000
555	A	727	HOH	0	-0.029	-0.021	39.867	0.001	0.001	0.000	0.000	0.000	0.000
556	A	728	HOH	0	-0.043	-0.042	34.789	-0.001	-0.001	0.000	0.000	0.000	0.000
557	A	729	HOH	0	-0.010	0.003	14.100	-0.029	-0.029	0.000	0.000	0.000	0.000
558	A	730	HOH	0	-0.042	-0.023	54.179	0.000	0.000	0.000	0.000	0.000	0.000
559	A	731	HOH	0	0.013	0.003	67.213	0.000	0.000	0.000	0.000	0.000	0.000
560	A	732	HOH	0	0.001	-0.001	56.478	0.000	0.000	0.000	0.000	0.000	0.000
561	A	733	HOH	0	-0.003	-0.006	21.413	0.001	0.001	0.000	0.000	0.000	0.000
562	A	734	HOH	0	-0.031	-0.018	60.101	0.000	0.000	0.000	0.000	0.000	0.000
563	A	735	HOH	0	-0.028	-0.035	24.251	-0.004	-0.004	0.000	0.000	0.000	0.000
564	A	736	HOH	0	-0.024	-0.024	20.133	0.006	0.006	0.000	0.000	0.000	0.000
565	A	737	HOH	0	-0.021	-0.017	60.974	0.000	0.000	0.000	0.000	0.000	0.000
566	A	738	HOH	0	-0.007	-0.008	45.873	0.000	0.000	0.000	0.000	0.000	0.000
567	A	739	HOH	0	0.000	-0.004	46.761	0.001	0.001	0.000	0.000	0.000	0.000
568	A	740	HOH	0	0.012	0.013	32.987	0.001	0.001	0.000	0.000	0.000	0.000
569	A	741	HOH	0	-0.012	-0.001	35.496	0.000	0.000	0.000	0.000	0.000	0.000
570	A	742	HOH	0	-0.042	-0.025	41.330	0.000	0.000	0.000	0.000	0.000	0.000
571	A	743	HOH	0	-0.003	0.002	14.339	-0.008	-0.008	0.000	0.000	0.000	0.000
572	A	744	HOH	0	-0.044	-0.030	30.769	-0.001	-0.001	0.000	0.000	0.000	0.000
573	A	745	HOH	0	-0.007	-0.022	32.207	0.001	0.001	0.000	0.000	0.000	0.000
574	A	746	HOH	0	-0.010	-0.012	11.084	0.005	0.005	0.000	0.000	0.000	0.000
575	A	747	HOH	0	-0.022	-0.014	55.927	0.000	0.000	0.000	0.000	0.000	0.000
576	A	748	HOH	0	0.022	0.014	27.849	0.000	0.000	0.000	0.000	0.000	0.000
577	A	749	HOH	0	-0.012	-0.003	53.352	0.000	0.000	0.000	0.000	0.000	0.000
578	A	750	HOH	0	-0.046	-0.027	49.779	-0.001	-0.001	0.000	0.000	0.000	0.000
579	A	751	HOH	0	-0.021	-0.016	30.734	-0.001	-0.001	0.000	0.000	0.000	0.000
580	A	752	HOH	0	0.039	0.023	20.005	0.000	0.000	0.000	0.000	0.000	0.000
581	A	753	HOH	0	-0.053	-0.027	49.802	0.001	0.001	0.000	0.000	0.000	0.000
582	A	754	HOH	0	0.022	0.021	29.372	-0.003	-0.003	0.000	0.000	0.000	0.000
583	A	755	HOH	0	-0.014	-0.031	29.698	-0.001	-0.001	0.000	0.000	0.000	0.000
584	A	756	HOH	0	-0.039	-0.019	46.479	-0.001	-0.001	0.000	0.000	0.000	0.000
585	A	757	HOH	0	-0.049	-0.032	65.439	0.000	0.000	0.000	0.000	0.000	0.000
586	A	758	HOH	0	0.019	0.009	70.580	0.000	0.000	0.000	0.000	0.000	0.000
587	A	759	HOH	0	-0.025	-0.029	44.752	0.000	0.000	0.000	0.000	0.000	0.000
588	A	760	HOH	0	0.035	0.021	42.869	-0.001	-0.001	0.000	0.000	0.000	0.000
589	A	761	HOH	0	0.001	-0.003	60.653	0.000	0.000	0.000	0.000	0.000	0.000
590	A	762	HOH	0	0.034	0.008	56.094	0.000	0.000	0.000	0.000	0.000	0.000
591	A	763	HOH	0	-0.031	-0.023	43.185	0.000	0.000	0.000	0.000	0.000	0.000
592	A	764	HOH	0	0.013	0.016	21.980	0.004	0.004	0.000	0.000	0.000	0.000
593	A	765	HOH	0	0.001	-0.003	24.764	-0.001	-0.001	0.000	0.000	0.000	0.000
594	A	766	HOH	0	0.027	0.014	36.515	0.001	0.001	0.000	0.000	0.000	0.000
595	A	767	HOH	0	-0.005	0.016	26.863	0.001	0.001	0.000	0.000	0.000	0.000
596	A	768	HOH	0	-0.024	-0.017	42.209	0.000	0.000	0.000	0.000	0.000	0.000
597	A	769	HOH	0	-0.008	-0.007	52.291	0.001	0.001	0.000	0.000	0.000	0.000
598	A	770	HOH	0	-0.017	-0.012	37.111	0.001	0.001	0.000	0.000	0.000	0.000
599	A	771	HOH	0	-0.005	0.012	23.742	0.001	0.001	0.000	0.000	0.000	0.000
600	A	772	HOH	0	0.025	0.020	52.643	0.000	0.000	0.000	0.000	0.000	0.000
601	A	773	HOH	0	0.028	0.015	61.060	0.000	0.000	0.000	0.000	0.000	0.000
602	A	774	HOH	0	-0.004	-0.005	43.453	0.000	0.000	0.000	0.000	0.000	0.000
603	A	775	HOH	0	0.000	0.004	54.132	0.000	0.000	0.000	0.000	0.000	0.000
604	A	776	HOH	0	0.014	0.004	40.325	0.000	0.000	0.000	0.000	0.000	0.000
605	A	777	HOH	0	0.004	0.004	28.678	-0.002	-0.002	0.000	0.000	0.000	0.000
606	A	778	HOH	0	-0.010	-0.004	59.698	0.000	0.000	0.000	0.000	0.000	0.000
607	A	779	HOH	0	0.016	0.013	30.987	0.001	0.001	0.000	0.000	0.000	0.000
608	A	780	HOH	0	0.016	0.010	35.659	-0.002	-0.002	0.000	0.000	0.000	0.000
609	A	781	HOH	0	-0.046	-0.028	25.640	0.002	0.002	0.000	0.000	0.000	0.000
610	A	782	HOH	0	0.029	0.014	55.474	0.000	0.000	0.000	0.000	0.000	0.000
611	A	783	HOH	0	0.015	0.012	27.601	-0.002	-0.002	0.000	0.000	0.000	0.000
612	A	784	HOH	0	0.024	0.018	61.810	0.000	0.000	0.000	0.000	0.000	0.000
613	A	785	HOH	0	0.026	0.013	54.815	0.000	0.000	0.000	0.000	0.000	0.000
614	A	786	HOH	0	-0.013	-0.010	52.464	0.000	0.000	0.000	0.000	0.000	0.000
615	A	787	HOH	0	-0.046	-0.023	28.370	0.003	0.003	0.000	0.000	0.000	0.000
616	A	788	HOH	0	0.036	0.012	53.453	0.000	0.000	0.000	0.000	0.000	0.000
617	A	789	HOH	0	0.028	0.019	52.982	0.000	0.000	0.000	0.000	0.000	0.000
618	A	790	HOH	0	0.041	0.023	53.262	0.000	0.000	0.000	0.000	0.000	0.000
619	A	791	HOH	0	0.024	0.017	56.444	0.000	0.000	0.000	0.000	0.000	0.000
620	A	792	HOH	0	0.034	0.021	50.493	0.000	0.000	0.000	0.000	0.000	0.000
621	A	793	HOH	0	0.014	0.003	14.179	-0.005	-0.005	0.000	0.000	0.000	0.000
622	A	794	HOH	0	-0.036	-0.020	12.013	0.027	0.027	0.000	0.000	0.000	0.000
623	A	795	HOH	0	0.027	0.019	36.797	-0.001	-0.001	0.000	0.000	0.000	0.000
624	A	796	HOH	0	-0.005	-0.008	13.900	-0.013	-0.013	0.000	0.000	0.000	0.000
625	A	797	HOH	0	0.012	0.014	10.766	0.000	0.000	0.000	0.000	0.000	0.000
626	A	798	HOH	0	0.021	0.013	46.459	0.001	0.001	0.000	0.000	0.000	0.000
627	A	799	HOH	0	0.002	0.005	61.820	0.000	0.000	0.000	0.000	0.000	0.000
628	A	800	HOH	0	-0.019	-0.010	38.716	0.000	0.000	0.000	0.000	0.000	0.000
629	A	801	HOH	0	0.002	0.009	25.263	0.000	0.000	0.000	0.000	0.000	0.000
630	A	802	HOH	0	0.028	0.014	46.538	0.000	0.000	0.000	0.000	0.000	0.000
631	A	803	HOH	0	-0.053	-0.027	56.386	0.000	0.000	0.000	0.000	0.000	0.000
632	A	804	HOH	0	-0.021	-0.015	28.774	0.002	0.002	0.000	0.000	0.000	0.000
633	A	805	HOH	0	0.015	0.016	25.119	-0.003	-0.003	0.000	0.000	0.000	0.000
634	A	806	HOH	0	0.019	0.014	23.951	0.002	0.002	0.000	0.000	0.000	0.000
635	A	807	HOH	0	-0.007	0.003	49.132	0.000	0.000	0.000	0.000	0.000	0.000
636	A	808	HOH	0	0.022	0.015	21.890	-0.003	-0.003	0.000	0.000	0.000	0.000
637	A	809	HOH	0	-0.043	-0.071	39.594	0.001	0.001	0.000	0.000	0.000	0.000
638	A	810	HOH	0	-0.018	-0.009	35.228	0.000	0.000	0.000	0.000	0.000	0.000
639	A	811	HOH	0	-0.024	-0.010	52.243	0.000	0.000	0.000	0.000	0.000	0.000
640	A	812	HOH	0	-0.003	0.001	29.985	0.001	0.001	0.000	0.000	0.000	0.000
641	A	813	HOH	0	0.000	-0.005	53.682	0.000	0.000	0.000	0.000	0.000	0.000
642	A	814	HOH	0	-0.041	-0.020	24.447	-0.003	-0.003	0.000	0.000	0.000	0.000
643	A	815	HOH	0	-0.034	-0.015	17.577	0.011	0.011	0.000	0.000	0.000	0.000
644	A	816	HOH	0	0.006	0.009	59.820	0.000	0.000	0.000	0.000	0.000	0.000
645	A	817	HOH	0	0.025	0.013	18.954	-0.004	-0.004	0.000	0.000	0.000	0.000
646	B	462	HOH	0	-0.032	-0.019	40.268	0.000	0.000	0.000	0.000	0.000	0.000
647	B	474	HOH	0	-0.039	-0.024	45.075	0.000	0.000	0.000	0.000	0.000	0.000
648	B	523	HOH	0	0.032	0.017	32.397	0.001	0.001	0.000	0.000	0.000	0.000
649	C	101	HOH	0	-0.006	-0.023	42.293	0.000	0.000	0.000	0.000	0.000	0.000
650	C	102	HOH	0	-0.039	-0.034	43.652	-0.001	-0.001	0.000	0.000	0.000	0.000
651	C	103	HOH	0	-0.005	-0.011	26.093	0.000	0.000	0.000	0.000	0.000	0.000
652	C	105	HOH	0	0.008	-0.008	48.292	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:2:ACE)