FMO DATABASE

FMODB ID: XMN5Z

Calculation Name: 4YTW-B-Xray23

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4YTW

Chain ID: B

ChEMBL ID:

UniProt ID: O60200

Base Structure: X-ray

Registration Date: 2018-06-07

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	303
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1856104.114573
FMO2-HF: Nuclear repulsion	1778225.045037
FMO2-HF: Total energy	-77879.069536
FMO2-MP2: Total energy	-78102.305832

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(B:0:ACE)

Summations of interaction energy for fragment #1(B:0: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.
2.191	0.899	3.149	-0.748	-1.11	-0.004

Interaction energy analysis for fragmet #1(B:0:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : -0.014

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	B	2	VAL	0	-0.006	-0.006	3.851	1.192	1.959	-0.011	-0.358	-0.398	0.000
4	B	3	LEU	0	-0.008	0.007	7.020	0.051	0.051	0.000	0.000	0.000	0.000
5	B	4	LEU	0	-0.008	-0.022	10.488	0.121	0.121	0.000	0.000	0.000	0.000
6	B	5	HIS	0	0.023	0.031	13.617	0.035	0.035	0.000	0.000	0.000	0.000
7	B	6	LYS	1	0.896	0.948	17.059	0.178	0.178	0.000	0.000	0.000	0.000
8	B	7	SER	0	0.035	0.041	20.386	-0.002	-0.002	0.000	0.000	0.000	0.000
9	B	8	THR	0	0.042	0.022	23.868	0.000	0.000	0.000	0.000	0.000	0.000
10	B	9	HIS	0	0.003	0.020	27.231	-0.003	-0.003	0.000	0.000	0.000	0.000
11	B	10	ILE	0	0.036	0.031	30.277	0.003	0.003	0.000	0.000	0.000	0.000
12	B	11	PHE	0	-0.005	-0.002	30.641	0.000	0.000	0.000	0.000	0.000	0.000
13	B	12	PRO	0	0.059	0.049	35.704	0.002	0.002	0.000	0.000	0.000	0.000
14	B	13	THR	0	-0.052	-0.028	38.504	0.002	0.002	0.000	0.000	0.000	0.000
15	B	14	ASP	-1	-0.718	-0.827	38.886	-0.020	-0.020	0.000	0.000	0.000	0.000
16	B	15	PHE	0	0.063	0.016	33.746	-0.001	-0.001	0.000	0.000	0.000	0.000
17	B	16	ALA	0	0.026	0.030	37.393	0.001	0.001	0.000	0.000	0.000	0.000
18	B	17	SER	0	0.025	0.020	39.061	0.002	0.002	0.000	0.000	0.000	0.000
19	B	18	VAL	0	0.007	0.015	33.251	0.000	0.000	0.000	0.000	0.000	0.000
20	B	19	SER	0	-0.009	-0.022	33.767	0.001	0.001	0.000	0.000	0.000	0.000
21	B	20	ARG	1	0.870	0.938	34.580	0.014	0.014	0.000	0.000	0.000	0.000
22	B	21	ALA	0	0.015	0.001	35.100	0.001	0.001	0.000	0.000	0.000	0.000
23	B	22	PHE	0	-0.005	0.004	26.549	0.000	0.000	0.000	0.000	0.000	0.000
24	B	23	PHE	0	-0.010	-0.024	31.402	0.002	0.002	0.000	0.000	0.000	0.000
25	B	24	ASN	0	-0.046	0.001	33.495	0.004	0.004	0.000	0.000	0.000	0.000
26	B	25	ARG	1	0.859	0.944	26.966	0.033	0.033	0.000	0.000	0.000	0.000
27	B	26	TYR	0	-0.064	0.003	26.802	-0.005	-0.005	0.000	0.000	0.000	0.000
28	B	27	PRO	0	0.058	0.010	33.146	0.002	0.002	0.000	0.000	0.000	0.000
29	B	28	ASN	0	0.042	-0.007	31.065	-0.003	-0.003	0.000	0.000	0.000	0.000
30	B	29	PRO	0	0.071	0.032	33.516	-0.001	-0.001	0.000	0.000	0.000	0.000
31	B	30	TYR	0	0.039	0.005	30.945	-0.002	-0.002	0.000	0.000	0.000	0.000
32	B	31	SER	0	-0.075	-0.024	28.473	-0.006	-0.006	0.000	0.000	0.000	0.000
33	B	32	PRO	0	0.072	0.054	29.760	0.005	0.005	0.000	0.000	0.000	0.000
34	B	33	HIS	0	-0.071	-0.035	25.737	0.001	0.001	0.000	0.000	0.000	0.000
35	B	34	VAL	0	-0.007	0.015	26.580	0.004	0.004	0.000	0.000	0.000	0.000
36	B	35	LEU	0	0.005	0.001	28.044	0.000	0.000	0.000	0.000	0.000	0.000
37	B	36	SER	0	0.002	-0.002	29.234	0.001	0.001	0.000	0.000	0.000	0.000
38	B	37	ILE	0	-0.009	-0.005	28.661	-0.001	-0.001	0.000	0.000	0.000	0.000
39	B	38	ASP	-1	-0.860	-0.900	29.598	0.019	0.019	0.000	0.000	0.000	0.000
40	B	39	THR	0	-0.010	-0.031	29.935	0.000	0.000	0.000	0.000	0.000	0.000
41	B	40	ILE	0	-0.031	0.002	27.525	0.001	0.001	0.000	0.000	0.000	0.000
42	B	41	SER	0	0.071	0.027	29.290	0.000	0.000	0.000	0.000	0.000	0.000
43	B	42	ARG	1	0.877	0.919	31.530	-0.011	-0.011	0.000	0.000	0.000	0.000
44	B	43	ASN	0	0.009	0.040	32.460	-0.001	-0.001	0.000	0.000	0.000	0.000
45	B	44	VAL	0	0.042	0.032	34.967	-0.001	-0.001	0.000	0.000	0.000	0.000
46	B	45	ASP	-1	-0.728	-0.851	33.250	0.017	0.017	0.000	0.000	0.000	0.000
47	B	46	GLN	0	0.023	-0.015	35.966	0.000	0.000	0.000	0.000	0.000	0.000
48	B	47	GLU	-1	-0.934	-0.942	33.578	0.011	0.011	0.000	0.000	0.000	0.000
49	B	48	GLY	0	0.000	0.021	37.566	-0.003	-0.003	0.000	0.000	0.000	0.000
50	B	49	ASN	0	-0.024	-0.010	33.502	-0.005	-0.005	0.000	0.000	0.000	0.000
51	B	50	LEU	0	-0.018	0.001	34.228	0.003	0.003	0.000	0.000	0.000	0.000
52	B	51	ARG	1	0.834	0.907	27.505	-0.026	-0.026	0.000	0.000	0.000	0.000
53	B	52	THR	0	0.005	-0.015	29.919	0.002	0.002	0.000	0.000	0.000	0.000
54	B	53	THR	0	-0.014	-0.004	25.338	0.001	0.001	0.000	0.000	0.000	0.000
55	B	54	ARG	1	0.739	0.834	26.587	0.001	0.001	0.000	0.000	0.000	0.000
56	B	55	LEU	0	0.014	0.011	24.009	0.004	0.004	0.000	0.000	0.000	0.000
57	B	56	LEU	0	0.016	0.010	24.573	-0.003	-0.003	0.000	0.000	0.000	0.000
58	B	57	LYS	1	0.925	0.999	24.327	-0.020	-0.020	0.000	0.000	0.000	0.000
59	B	58	LYS	1	0.905	0.957	22.286	0.039	0.039	0.000	0.000	0.000	0.000
60	B	59	SER	0	0.058	-0.001	23.588	0.002	0.002	0.000	0.000	0.000	0.000
61	B	60	GLY	0	-0.023	-0.037	22.730	-0.009	-0.009	0.000	0.000	0.000	0.000
62	B	61	LYS	1	0.956	0.972	22.912	0.042	0.042	0.000	0.000	0.000	0.000
63	B	62	LEU	0	0.016	0.024	17.246	-0.013	-0.013	0.000	0.000	0.000	0.000
64	B	63	PRO	0	0.035	0.018	18.013	0.007	0.007	0.000	0.000	0.000	0.000
65	B	64	THR	0	0.037	-0.001	20.532	0.002	0.002	0.000	0.000	0.000	0.000
66	B	65	TRP	0	0.054	0.020	14.204	0.012	0.012	0.000	0.000	0.000	0.000
67	B	66	VAL	0	-0.006	0.004	15.748	-0.003	-0.003	0.000	0.000	0.000	0.000
68	B	67	LYS	1	0.934	0.956	17.988	0.044	0.044	0.000	0.000	0.000	0.000
69	B	68	PRO	0	0.018	0.030	19.284	0.013	0.013	0.000	0.000	0.000	0.000
70	B	69	PHE	0	-0.028	-0.013	14.724	0.011	0.011	0.000	0.000	0.000	0.000
71	B	70	LEU	0	-0.035	-0.019	12.927	0.031	0.031	0.000	0.000	0.000	0.000
72	B	71	ARG	1	0.960	0.987	16.907	-0.091	-0.091	0.000	0.000	0.000	0.000
73	B	72	GLY	0	0.013	-0.008	19.648	-0.011	-0.011	0.000	0.000	0.000	0.000
74	B	73	ILE	0	-0.031	-0.013	16.586	0.010	0.010	0.000	0.000	0.000	0.000
75	B	74	THR	0	0.013	-0.006	20.901	-0.011	-0.011	0.000	0.000	0.000	0.000
76	B	75	GLU	-1	-0.943	-0.961	22.592	0.014	0.014	0.000	0.000	0.000	0.000
77	B	76	THR	0	-0.063	-0.020	17.890	0.011	0.011	0.000	0.000	0.000	0.000
78	B	77	TRP	0	0.036	0.028	20.387	-0.010	-0.010	0.000	0.000	0.000	0.000
79	B	78	ILE	0	-0.018	-0.021	19.543	0.007	0.007	0.000	0.000	0.000	0.000
80	B	79	ILE	0	0.001	0.020	19.511	0.001	0.001	0.000	0.000	0.000	0.000
81	B	80	GLU	-1	-0.716	-0.835	21.318	-0.012	-0.012	0.000	0.000	0.000	0.000
82	B	81	VAL	0	-0.032	-0.013	22.466	0.005	0.005	0.000	0.000	0.000	0.000
83	B	82	SER	0	0.013	-0.017	24.865	-0.008	-0.008	0.000	0.000	0.000	0.000
84	B	83	VAL	0	-0.011	-0.002	27.432	0.006	0.006	0.000	0.000	0.000	0.000
85	B	84	VAL	0	-0.008	-0.003	29.907	-0.005	-0.005	0.000	0.000	0.000	0.000
86	B	85	ASN	0	0.056	0.031	33.121	0.003	0.003	0.000	0.000	0.000	0.000
87	B	86	PRO	0	0.013	-0.006	35.129	-0.003	-0.003	0.000	0.000	0.000	0.000
88	B	87	ALA	0	0.044	0.034	38.402	-0.001	-0.001	0.000	0.000	0.000	0.000
89	B	88	ASN	0	0.022	-0.002	33.495	0.000	0.000	0.000	0.000	0.000	0.000
90	B	89	SER	0	0.010	0.029	36.605	-0.003	-0.003	0.000	0.000	0.000	0.000
91	B	90	THR	0	0.006	0.012	30.573	-0.005	-0.005	0.000	0.000	0.000	0.000
92	B	91	MET	0	-0.036	-0.007	29.631	0.003	0.003	0.000	0.000	0.000	0.000
93	B	92	LYS	1	0.930	0.975	25.655	0.003	0.003	0.000	0.000	0.000	0.000
94	B	93	THR	0	0.023	-0.002	25.006	0.005	0.005	0.000	0.000	0.000	0.000
95	B	94	TYR	0	-0.029	-0.062	15.249	-0.001	-0.001	0.000	0.000	0.000	0.000
96	B	95	THR	0	0.053	0.039	19.685	0.007	0.007	0.000	0.000	0.000	0.000
97	B	96	ARG	1	0.848	0.915	14.578	-0.137	-0.137	0.000	0.000	0.000	0.000
98	B	97	ASN	0	0.000	0.012	13.101	-0.009	-0.009	0.000	0.000	0.000	0.000
99	B	98	LEU	0	-0.004	-0.010	15.721	0.026	0.026	0.000	0.000	0.000	0.000
100	B	99	ASP	-1	-0.741	-0.840	16.615	0.098	0.098	0.000	0.000	0.000	0.000
101	B	100	HIS	0	0.059	0.015	14.498	0.001	0.001	0.000	0.000	0.000	0.000
102	B	101	THR	0	-0.013	0.005	11.066	-0.004	-0.004	0.000	0.000	0.000	0.000
103	B	102	GLY	0	0.026	0.030	9.246	0.063	0.063	0.000	0.000	0.000	0.000
104	B	103	ILE	0	-0.004	0.014	8.443	0.101	0.101	0.000	0.000	0.000	0.000
105	B	104	MET	0	0.013	0.018	8.601	-0.090	-0.090	0.000	0.000	0.000	0.000
106	B	105	LYS	1	0.941	1.002	9.007	-0.230	-0.230	0.000	0.000	0.000	0.000
107	B	106	VAL	0	0.027	0.009	10.459	-0.085	-0.085	0.000	0.000	0.000	0.000
108	B	107	GLU	-1	-0.813	-0.862	11.836	0.081	0.081	0.000	0.000	0.000	0.000
109	B	108	GLU	-1	-0.750	-0.829	14.842	-0.110	-0.110	0.000	0.000	0.000	0.000
110	B	109	TYR	0	-0.049	-0.024	16.297	0.022	0.022	0.000	0.000	0.000	0.000
111	B	110	THR	0	0.003	-0.009	20.438	-0.018	-0.018	0.000	0.000	0.000	0.000
112	B	111	THR	0	-0.022	-0.002	23.831	0.012	0.012	0.000	0.000	0.000	0.000
113	B	112	TYR	0	0.027	0.030	26.816	-0.005	-0.005	0.000	0.000	0.000	0.000
114	B	113	GLN	0	0.031	-0.002	30.384	0.007	0.007	0.000	0.000	0.000	0.000
115	B	114	PHE	0	-0.014	0.007	32.892	-0.003	-0.003	0.000	0.000	0.000	0.000
116	B	115	ASP	-1	-0.841	-0.910	36.400	-0.034	-0.034	0.000	0.000	0.000	0.000
117	B	116	SER	0	-0.002	-0.034	38.101	0.001	0.001	0.000	0.000	0.000	0.000
118	B	117	ALA	0	-0.030	-0.005	40.931	0.001	0.001	0.000	0.000	0.000	0.000
119	B	118	THR	0	-0.031	-0.030	38.939	0.000	0.000	0.000	0.000	0.000	0.000
120	B	119	SER	0	-0.032	0.010	41.566	0.000	0.000	0.000	0.000	0.000	0.000
121	B	120	SER	0	0.018	0.019	37.537	0.000	0.000	0.000	0.000	0.000	0.000
122	B	121	THR	0	-0.024	-0.013	33.281	0.002	0.002	0.000	0.000	0.000	0.000
123	B	122	ILE	0	0.011	0.015	30.330	-0.003	-0.003	0.000	0.000	0.000	0.000
124	B	123	ALA	0	0.010	0.006	28.242	0.004	0.004	0.000	0.000	0.000	0.000
125	B	124	ASP	-1	-0.793	-0.865	25.169	-0.076	-0.076	0.000	0.000	0.000	0.000
126	B	125	SER	0	0.007	-0.016	21.842	0.008	0.008	0.000	0.000	0.000	0.000
127	B	126	ARG	1	0.891	0.941	17.168	0.075	0.075	0.000	0.000	0.000	0.000
128	B	127	VAL	0	0.044	0.021	14.875	0.020	0.020	0.000	0.000	0.000	0.000
129	B	128	LYS	1	0.899	0.961	9.363	0.068	0.068	0.000	0.000	0.000	0.000
130	B	129	PHE	0	-0.007	0.000	10.276	0.085	0.085	0.000	0.000	0.000	0.000
131	B	130	SER	0	0.011	-0.023	6.130	-0.262	-0.262	0.000	0.000	0.000	0.000
132	B	131	SER	0	-0.028	-0.061	4.524	0.317	0.402	-0.001	-0.018	-0.066	0.000
133	B	132	GLY	0	0.039	0.027	2.339	-0.905	-1.317	2.998	-2.155	-0.431	-0.002
134	B	133	PHE	0	0.018	0.036	2.873	1.360	-0.408	0.163	1.823	-0.218	-0.002
135	B	134	ASN	0	-0.031	0.006	3.760	-0.388	-0.411	0.000	-0.022	0.045	0.000
136	B	135	MET	0	0.022	0.003	7.214	0.020	0.020	0.000	0.000	0.000	0.000
137	B	136	GLY	0	0.032	0.037	9.665	-0.003	-0.003	0.000	0.000	0.000	0.000
138	B	137	ILE	0	0.022	0.005	10.157	0.010	0.010	0.000	0.000	0.000	0.000
139	B	138	LYS	1	0.931	0.970	6.143	-0.199	-0.199	0.000	0.000	0.000	0.000
140	B	139	SER	0	0.022	0.030	11.194	-0.017	-0.017	0.000	0.000	0.000	0.000
141	B	140	LYS	1	0.997	1.006	14.122	-0.050	-0.050	0.000	0.000	0.000	0.000
142	B	141	VAL	0	0.003	0.016	13.321	-0.014	-0.014	0.000	0.000	0.000	0.000
143	B	142	GLU	-1	-0.859	-0.908	15.409	0.157	0.157	0.000	0.000	0.000	0.000
144	B	143	ASP	-1	-0.777	-0.854	17.104	0.077	0.077	0.000	0.000	0.000	0.000
145	B	144	TRP	0	-0.002	-0.004	19.297	-0.006	-0.006	0.000	0.000	0.000	0.000
146	B	145	SER	0	0.010	-0.011	18.636	-0.008	-0.008	0.000	0.000	0.000	0.000
147	B	146	ARG	1	0.893	0.946	19.630	-0.090	-0.090	0.000	0.000	0.000	0.000
148	B	147	THR	0	0.028	0.020	23.153	-0.002	-0.002	0.000	0.000	0.000	0.000
149	B	148	LYS	1	0.883	0.959	24.369	0.007	0.007	0.000	0.000	0.000	0.000
150	B	149	PHE	0	0.000	0.004	25.173	-0.003	-0.003	0.000	0.000	0.000	0.000
151	B	150	ASP	-1	-0.813	-0.892	26.886	0.027	0.027	0.000	0.000	0.000	0.000
152	B	151	GLU	-1	-0.877	-0.943	29.064	-0.004	-0.004	0.000	0.000	0.000	0.000
153	B	152	ASN	0	-0.022	-0.056	28.359	-0.003	-0.003	0.000	0.000	0.000	0.000
154	B	153	VAL	0	-0.007	0.024	30.469	-0.002	-0.002	0.000	0.000	0.000	0.000
155	B	154	LYS	1	0.914	0.964	32.809	-0.025	-0.025	0.000	0.000	0.000	0.000
156	B	155	LYS	1	0.978	0.994	33.667	-0.002	-0.002	0.000	0.000	0.000	0.000
157	B	156	SER	0	-0.010	0.016	34.932	-0.002	-0.002	0.000	0.000	0.000	0.000
158	B	157	ARG	1	0.975	0.984	36.285	-0.020	-0.020	0.000	0.000	0.000	0.000
159	B	158	MET	0	-0.013	-0.011	38.927	0.000	0.000	0.000	0.000	0.000	0.000
160	B	159	GLY	0	0.034	0.032	39.976	-0.001	-0.001	0.000	0.000	0.000	0.000
161	B	160	MET	0	-0.013	-0.013	40.223	-0.002	-0.002	0.000	0.000	0.000	0.000
162	B	161	ALA	0	0.040	0.012	42.700	0.000	0.000	0.000	0.000	0.000	0.000
163	B	162	PHE	0	-0.053	-0.022	44.552	-0.001	-0.001	0.000	0.000	0.000	0.000
164	B	163	VAL	0	-0.001	-0.013	44.827	-0.001	-0.001	0.000	0.000	0.000	0.000
165	B	164	ILE	0	0.013	0.019	45.110	0.000	0.000	0.000	0.000	0.000	0.000
166	B	165	GLN	0	0.080	0.066	48.609	-0.001	-0.001	0.000	0.000	0.000	0.000
167	B	166	LYS	1	0.916	0.967	49.035	0.003	0.003	0.000	0.000	0.000	0.000
168	B	167	LEU	0	-0.094	-0.061	49.569	-0.001	-0.001	0.000	0.000	0.000	0.000
169	B	168	GLU	-1	-0.982	-0.966	52.754	0.006	0.006	0.000	0.000	0.000	0.000
170	B	169	NME	0	-0.045	-0.009	54.490	0.000	0.000	0.000	0.000	0.000	0.000
171	A	103	HOH	0	-0.021	-0.021	41.065	0.000	0.000	0.000	0.000	0.000	0.000
172	A	106	HOH	0	0.024	0.016	17.558	0.006	0.006	0.000	0.000	0.000	0.000
173	A	107	HOH	0	-0.003	-0.008	40.626	0.000	0.000	0.000	0.000	0.000	0.000
174	A	128	HOH	0	0.055	0.037	17.471	0.000	0.000	0.000	0.000	0.000	0.000
175	A	134	HOH	0	0.020	0.021	27.161	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	140	HOH	0	0.018	0.014	32.856	0.000	0.000	0.000	0.000	0.000	0.000
177	A	145	HOH	0	0.004	0.002	33.501	0.001	0.001	0.000	0.000	0.000	0.000
178	A	181	HOH	0	-0.012	-0.009	33.690	0.000	0.000	0.000	0.000	0.000	0.000
179	A	205	HOH	0	0.048	0.034	41.130	0.000	0.000	0.000	0.000	0.000	0.000
180	B	201	HOH	0	0.008	0.009	31.359	0.001	0.001	0.000	0.000	0.000	0.000
181	B	202	HOH	0	-0.031	-0.039	13.913	-0.008	-0.008	0.000	0.000	0.000	0.000
182	B	203	HOH	0	0.045	0.053	38.126	-0.001	-0.001	0.000	0.000	0.000	0.000
183	B	204	HOH	0	-0.035	-0.039	10.581	0.007	0.007	0.000	0.000	0.000	0.000
184	B	205	HOH	0	-0.017	-0.035	42.404	0.000	0.000	0.000	0.000	0.000	0.000
185	B	206	HOH	0	-0.072	-0.069	23.762	-0.002	-0.002	0.000	0.000	0.000	0.000
186	B	207	HOH	0	0.001	0.004	25.574	-0.001	-0.001	0.000	0.000	0.000	0.000
187	B	208	HOH	0	-0.021	-0.012	24.584	0.003	0.003	0.000	0.000	0.000	0.000
188	B	209	HOH	0	-0.028	-0.030	38.293	0.000	0.000	0.000	0.000	0.000	0.000
189	B	210	HOH	0	-0.044	-0.046	16.737	-0.003	-0.003	0.000	0.000	0.000	0.000
190	B	211	HOH	0	-0.056	-0.043	32.538	-0.001	-0.001	0.000	0.000	0.000	0.000
191	B	212	HOH	0	0.043	0.042	30.044	-0.001	-0.001	0.000	0.000	0.000	0.000
192	B	213	HOH	0	-0.006	-0.008	27.478	-0.001	-0.001	0.000	0.000	0.000	0.000
193	B	214	HOH	0	-0.046	-0.041	13.816	0.003	0.003	0.000	0.000	0.000	0.000
194	B	215	HOH	0	0.035	0.035	26.970	-0.001	-0.001	0.000	0.000	0.000	0.000
195	B	216	HOH	0	-0.033	-0.030	45.375	0.000	0.000	0.000	0.000	0.000	0.000
196	B	217	HOH	0	-0.065	-0.048	18.959	-0.006	-0.006	0.000	0.000	0.000	0.000
197	B	218	HOH	0	-0.042	-0.031	48.770	0.000	0.000	0.000	0.000	0.000	0.000
198	B	219	HOH	0	-0.025	-0.030	19.638	-0.005	-0.005	0.000	0.000	0.000	0.000
199	B	220	HOH	0	-0.031	-0.031	35.301	0.001	0.001	0.000	0.000	0.000	0.000
200	B	221	HOH	0	0.002	-0.008	15.897	0.010	0.010	0.000	0.000	0.000	0.000
201	B	222	HOH	0	0.012	0.014	13.590	0.014	0.014	0.000	0.000	0.000	0.000
202	B	223	HOH	0	-0.037	-0.034	7.022	0.112	0.112	0.000	0.000	0.000	0.000
203	B	224	HOH	0	-0.032	-0.030	39.901	0.000	0.000	0.000	0.000	0.000	0.000
204	B	225	HOH	0	-0.006	-0.024	5.972	-0.009	-0.009	0.000	0.000	0.000	0.000
205	B	226	HOH	0	0.025	-0.006	30.048	0.001	0.001	0.000	0.000	0.000	0.000
206	B	227	HOH	0	0.038	0.036	34.256	0.000	0.000	0.000	0.000	0.000	0.000
207	B	228	HOH	0	-0.040	-0.036	32.344	-0.001	-0.001	0.000	0.000	0.000	0.000
208	B	229	HOH	0	-0.006	0.007	25.531	0.000	0.000	0.000	0.000	0.000	0.000
209	B	230	HOH	0	0.034	0.028	27.736	-0.002	-0.002	0.000	0.000	0.000	0.000
210	B	231	HOH	0	-0.027	-0.018	17.349	-0.004	-0.004	0.000	0.000	0.000	0.000
211	B	232	HOH	0	-0.052	-0.043	28.868	0.002	0.002	0.000	0.000	0.000	0.000
212	B	233	HOH	0	-0.046	-0.033	44.380	0.000	0.000	0.000	0.000	0.000	0.000
213	B	234	HOH	0	-0.009	-0.007	25.584	-0.001	-0.001	0.000	0.000	0.000	0.000
214	B	235	HOH	0	-0.026	-0.027	24.075	0.002	0.002	0.000	0.000	0.000	0.000
215	B	236	HOH	0	-0.055	-0.045	37.169	-0.001	-0.001	0.000	0.000	0.000	0.000
216	B	237	HOH	0	-0.029	-0.026	28.561	0.001	0.001	0.000	0.000	0.000	0.000
217	B	238	HOH	0	0.008	-0.001	31.809	-0.001	-0.001	0.000	0.000	0.000	0.000
218	B	239	HOH	0	0.018	0.012	33.504	-0.001	-0.001	0.000	0.000	0.000	0.000
219	B	240	HOH	0	-0.004	-0.004	5.943	0.159	0.159	0.000	0.000	0.000	0.000
220	B	241	HOH	0	-0.002	0.001	10.111	-0.004	-0.004	0.000	0.000	0.000	0.000
221	B	242	HOH	0	-0.019	-0.024	32.289	0.001	0.001	0.000	0.000	0.000	0.000
222	B	243	HOH	0	-0.024	-0.020	36.884	0.001	0.001	0.000	0.000	0.000	0.000
223	B	244	HOH	0	-0.030	-0.033	49.550	0.000	0.000	0.000	0.000	0.000	0.000
224	B	245	HOH	0	-0.036	-0.029	28.950	0.000	0.000	0.000	0.000	0.000	0.000
225	B	246	HOH	0	-0.032	-0.023	28.792	-0.001	-0.001	0.000	0.000	0.000	0.000
226	B	247	HOH	0	-0.043	-0.030	44.769	0.000	0.000	0.000	0.000	0.000	0.000
227	B	248	HOH	0	-0.027	-0.022	40.497	0.000	0.000	0.000	0.000	0.000	0.000
228	B	249	HOH	0	-0.043	-0.025	42.958	0.000	0.000	0.000	0.000	0.000	0.000
229	B	250	HOH	0	0.006	0.009	30.858	0.000	0.000	0.000	0.000	0.000	0.000
230	B	251	HOH	0	-0.047	-0.037	25.334	0.001	0.001	0.000	0.000	0.000	0.000
231	B	252	HOH	0	-0.029	-0.024	25.492	0.001	0.001	0.000	0.000	0.000	0.000
232	B	253	HOH	0	-0.025	-0.023	32.896	0.000	0.000	0.000	0.000	0.000	0.000
233	B	254	HOH	0	-0.048	-0.031	32.095	0.001	0.001	0.000	0.000	0.000	0.000
234	B	255	HOH	0	0.044	0.014	8.314	-0.009	-0.009	0.000	0.000	0.000	0.000
235	B	256	HOH	0	-0.038	-0.023	21.612	-0.003	-0.003	0.000	0.000	0.000	0.000
236	B	257	HOH	0	0.027	0.014	35.295	0.000	0.000	0.000	0.000	0.000	0.000
237	B	258	HOH	0	-0.043	-0.033	20.368	0.006	0.006	0.000	0.000	0.000	0.000
238	B	259	HOH	0	-0.007	-0.018	26.329	0.003	0.003	0.000	0.000	0.000	0.000
239	B	260	HOH	0	-0.016	-0.015	4.007	0.467	0.526	0.000	-0.018	-0.042	0.000
240	B	261	HOH	0	-0.016	-0.023	31.463	0.000	0.000	0.000	0.000	0.000	0.000
241	B	262	HOH	0	-0.044	-0.028	36.379	0.001	0.001	0.000	0.000	0.000	0.000
242	B	263	HOH	0	-0.015	-0.019	16.466	0.000	0.000	0.000	0.000	0.000	0.000
243	B	264	HOH	0	-0.037	-0.023	34.873	0.001	0.001	0.000	0.000	0.000	0.000
244	B	265	HOH	0	-0.029	-0.019	22.738	0.006	0.006	0.000	0.000	0.000	0.000
245	B	266	HOH	0	-0.044	-0.029	18.559	-0.007	-0.007	0.000	0.000	0.000	0.000
246	B	267	HOH	0	-0.032	-0.023	16.973	-0.006	-0.006	0.000	0.000	0.000	0.000
247	B	268	HOH	0	-0.027	-0.019	13.894	0.012	0.012	0.000	0.000	0.000	0.000
248	B	269	HOH	0	0.041	0.027	27.832	0.003	0.003	0.000	0.000	0.000	0.000
249	B	270	HOH	0	-0.035	-0.021	29.396	-0.001	-0.001	0.000	0.000	0.000	0.000
250	B	271	HOH	0	0.000	-0.006	17.034	0.012	0.012	0.000	0.000	0.000	0.000
251	B	272	HOH	0	0.039	0.027	45.729	0.000	0.000	0.000	0.000	0.000	0.000
252	B	273	HOH	0	-0.053	-0.031	21.774	-0.001	-0.001	0.000	0.000	0.000	0.000
253	B	274	HOH	0	-0.007	-0.007	30.600	0.001	0.001	0.000	0.000	0.000	0.000
254	B	275	HOH	0	-0.025	-0.018	37.802	0.000	0.000	0.000	0.000	0.000	0.000
255	B	276	HOH	0	0.002	-0.005	28.041	0.001	0.001	0.000	0.000	0.000	0.000
256	B	277	HOH	0	-0.014	0.014	21.659	0.000	0.000	0.000	0.000	0.000	0.000
257	B	278	HOH	0	-0.026	-0.018	44.207	0.001	0.001	0.000	0.000	0.000	0.000
258	B	279	HOH	0	-0.019	-0.013	23.321	0.003	0.003	0.000	0.000	0.000	0.000
259	B	280	HOH	0	-0.025	-0.004	28.248	-0.002	-0.002	0.000	0.000	0.000	0.000
260	B	281	HOH	0	0.006	-0.002	51.489	0.000	0.000	0.000	0.000	0.000	0.000
261	B	282	HOH	0	-0.038	-0.030	23.080	0.001	0.001	0.000	0.000	0.000	0.000
262	B	283	HOH	0	-0.032	-0.018	37.005	-0.001	-0.001	0.000	0.000	0.000	0.000
263	B	284	HOH	0	-0.008	-0.014	42.183	0.000	0.000	0.000	0.000	0.000	0.000
264	B	285	HOH	0	0.031	0.026	44.653	0.000	0.000	0.000	0.000	0.000	0.000
265	B	286	HOH	0	0.062	0.040	16.243	-0.003	-0.003	0.000	0.000	0.000	0.000
266	B	287	HOH	0	0.037	0.024	22.157	-0.002	-0.002	0.000	0.000	0.000	0.000
267	B	288	HOH	0	-0.050	-0.032	28.951	0.000	0.000	0.000	0.000	0.000	0.000
268	B	289	HOH	0	-0.021	-0.013	39.855	0.000	0.000	0.000	0.000	0.000	0.000
269	B	290	HOH	0	-0.028	-0.018	30.114	-0.002	-0.002	0.000	0.000	0.000	0.000
270	B	291	HOH	0	-0.005	-0.011	38.937	-0.001	-0.001	0.000	0.000	0.000	0.000
271	B	292	HOH	0	-0.015	-0.008	38.898	0.001	0.001	0.000	0.000	0.000	0.000
272	B	293	HOH	0	0.022	0.015	38.858	0.000	0.000	0.000	0.000	0.000	0.000
273	B	294	HOH	0	0.034	0.022	12.291	-0.009	-0.009	0.000	0.000	0.000	0.000
274	B	295	HOH	0	-0.023	-0.018	24.160	0.001	0.001	0.000	0.000	0.000	0.000
275	B	296	HOH	0	-0.042	-0.029	39.656	0.000	0.000	0.000	0.000	0.000	0.000
276	B	297	HOH	0	-0.006	-0.002	30.397	-0.001	-0.001	0.000	0.000	0.000	0.000
277	B	298	HOH	0	-0.007	-0.006	33.974	-0.001	-0.001	0.000	0.000	0.000	0.000
278	B	299	HOH	0	-0.028	-0.019	23.493	0.002	0.002	0.000	0.000	0.000	0.000
279	B	300	HOH	0	0.031	0.025	38.620	0.001	0.001	0.000	0.000	0.000	0.000
280	B	301	HOH	0	-0.040	-0.025	18.435	-0.007	-0.007	0.000	0.000	0.000	0.000
281	B	302	HOH	0	0.007	0.010	24.498	-0.004	-0.004	0.000	0.000	0.000	0.000
282	B	303	HOH	0	-0.014	-0.012	33.983	0.000	0.000	0.000	0.000	0.000	0.000
283	B	304	HOH	0	-0.028	-0.025	31.972	0.002	0.002	0.000	0.000	0.000	0.000
284	B	305	HOH	0	0.015	0.010	7.618	0.020	0.020	0.000	0.000	0.000	0.000
285	B	306	HOH	0	-0.005	-0.006	33.167	0.000	0.000	0.000	0.000	0.000	0.000
286	B	307	HOH	0	0.033	0.017	41.785	0.000	0.000	0.000	0.000	0.000	0.000
287	B	308	HOH	0	-0.002	0.004	21.150	-0.002	-0.002	0.000	0.000	0.000	0.000
288	B	309	HOH	0	0.005	-0.011	23.692	0.002	0.002	0.000	0.000	0.000	0.000
289	B	310	HOH	0	0.042	0.030	26.411	-0.002	-0.002	0.000	0.000	0.000	0.000
290	B	311	HOH	0	0.033	0.017	19.163	0.001	0.001	0.000	0.000	0.000	0.000
291	B	312	HOH	0	0.035	0.020	24.015	-0.001	-0.001	0.000	0.000	0.000	0.000
292	B	313	HOH	0	-0.014	-0.012	25.466	0.002	0.002	0.000	0.000	0.000	0.000
293	B	314	HOH	0	-0.006	-0.009	5.637	-0.109	-0.109	0.000	0.000	0.000	0.000
294	B	315	HOH	0	0.026	0.015	35.473	0.000	0.000	0.000	0.000	0.000	0.000
295	B	333	HOH	0	0.033	0.013	43.105	-0.001	-0.001	0.000	0.000	0.000	0.000
296	B	335	HOH	0	0.055	0.020	26.966	0.002	0.002	0.000	0.000	0.000	0.000
297	B	354	HOH	0	-0.028	-0.026	18.470	0.007	0.007	0.000	0.000	0.000	0.000
298	B	368	HOH	0	0.025	0.007	31.341	0.001	0.001	0.000	0.000	0.000	0.000
299	D	205	HOH	0	-0.010	-0.015	38.658	-0.001	-0.001	0.000	0.000	0.000	0.000
300	D	209	HOH	0	-0.016	-0.014	49.840	0.000	0.000	0.000	0.000	0.000	0.000
301	D	261	HOH	0	-0.009	-0.008	37.732	0.001	0.001	0.000	0.000	0.000	0.000
302	D	263	HOH	0	-0.006	-0.011	40.772	0.000	0.000	0.000	0.000	0.000	0.000
303	D	282	HOH	0	0.029	0.020	25.469	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:0:ACE)