FMO DATABASE

FMODB ID: X6G4Z

Calculation Name: 1YN9-A-Xray31

Preferred Name:

Target Type:

Ligand Name: phosphate ion

ligand 3-letter code: PO4

PDB ID: 1YN9

Chain ID: A

ChEMBL ID:

UniProt ID: P24656

Base Structure: X-ray

Registration Date: 2018-09-06

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	327
LigandCharge	PO4=-3
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2409428.126685
FMO2-HF: Nuclear repulsion	2327806.104807
FMO2-HF: Total energy	-81622.021877
FMO2-MP2: Total energy	-81851.254408

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:0:ACE)

Summations of interaction energy for fragment #1(A: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.
1.578	2.929	0.087	-0.707	-0.73	-0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / q_NPA : 0.005

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	2	PHE	0	0.080	0.068	3.868	1.133	1.880	-0.009	-0.335	-0.403	0.000
4	A	3	PRO	0	0.015	0.018	6.916	-0.123	-0.123	0.000	0.000	0.000	0.000
5	A	4	ALA	0	0.051	0.016	10.005	0.004	0.004	0.000	0.000	0.000	0.000
6	A	5	ARG	1	0.884	0.949	12.360	0.315	0.315	0.000	0.000	0.000	0.000
7	A	6	TRP	0	0.006	0.011	11.302	0.029	0.029	0.000	0.000	0.000	0.000
8	A	7	HIS	0	0.043	0.011	9.437	0.114	0.114	0.000	0.000	0.000	0.000
9	A	8	ASN	0	-0.023	0.013	14.246	0.007	0.007	0.000	0.000	0.000	0.000
10	A	9	TYR	0	-0.072	-0.072	17.084	0.011	0.011	0.000	0.000	0.000	0.000
11	A	10	LEU	0	0.055	0.030	18.226	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	11	GLN	0	-0.028	-0.025	16.813	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	12	CYS	0	-0.029	-0.016	19.011	0.006	0.006	0.000	0.000	0.000	0.000
14	A	13	GLY	0	0.027	0.040	22.242	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	14	GLN	0	-0.050	-0.029	25.690	0.011	0.011	0.000	0.000	0.000	0.000
16	A	15	VAL	0	0.039	0.011	29.069	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	16	ILE	0	-0.021	0.001	29.370	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	17	LYS	1	0.919	0.974	32.678	0.025	0.025	0.000	0.000	0.000	0.000
19	A	18	ASP	-1	-0.874	-0.930	36.404	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	19	SER	0	-0.008	-0.002	33.544	0.000	0.000	0.000	0.000	0.000	0.000
21	A	20	ASN	0	0.038	0.036	33.812	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	21	LEU	0	0.029	0.015	29.657	0.002	0.002	0.000	0.000	0.000	0.000
23	A	22	ILE	0	-0.003	0.001	25.664	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	23	CYS	0	-0.024	0.002	24.228	0.003	0.003	0.000	0.000	0.000	0.000
25	A	24	PHE	0	0.027	0.010	18.919	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	25	LYS	1	0.792	0.900	14.655	0.172	0.172	0.000	0.000	0.000	0.000
27	A	26	THR	0	-0.024	-0.017	12.379	0.024	0.024	0.000	0.000	0.000	0.000
28	A	27	PRO	0	0.022	0.026	13.622	-0.025	-0.025	0.000	0.000	0.000	0.000
29	A	28	LEU	0	-0.038	-0.013	7.961	-0.014	-0.014	0.000	0.000	0.000	0.000
30	A	29	ARG	1	0.935	0.963	7.647	-0.521	-0.521	0.000	0.000	0.000	0.000
31	A	30	PRO	0	0.029	0.012	8.339	0.007	0.007	0.000	0.000	0.000	0.000
32	A	31	GLU	-1	-0.853	-0.936	6.118	0.802	0.802	0.000	0.000	0.000	0.000
33	A	32	LEU	0	-0.037	-0.016	3.839	-0.002	0.140	0.001	-0.030	-0.112	0.000
34	A	33	PHE	0	0.009	0.003	5.671	-0.295	-0.295	0.000	0.000	0.000	0.000
35	A	34	ALA	0	0.002	0.021	7.901	-0.051	-0.051	0.000	0.000	0.000	0.000
36	A	35	TYR	0	-0.025	-0.015	8.353	-0.059	-0.059	0.000	0.000	0.000	0.000
37	A	36	VAL	0	-0.056	-0.011	9.611	-0.087	-0.087	0.000	0.000	0.000	0.000
38	A	37	THR	0	-0.010	0.005	12.032	0.033	0.033	0.000	0.000	0.000	0.000
39	A	38	SER	0	-0.009	-0.044	15.670	0.029	0.029	0.000	0.000	0.000	0.000
40	A	39	GLU	-1	-0.854	-0.948	16.442	0.031	0.031	0.000	0.000	0.000	0.000
41	A	40	GLU	-1	-0.876	-0.929	17.777	-0.039	-0.039	0.000	0.000	0.000	0.000
42	A	41	ASP	-1	-0.763	-0.856	14.820	-0.096	-0.096	0.000	0.000	0.000	0.000
43	A	42	VAL	0	-0.047	-0.011	12.939	-0.018	-0.018	0.000	0.000	0.000	0.000
44	A	43	TRP	0	-0.043	-0.013	12.981	0.003	0.003	0.000	0.000	0.000	0.000
45	A	44	THR	0	0.021	-0.009	11.956	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	45	ALA	0	0.027	-0.007	14.285	-0.022	-0.022	0.000	0.000	0.000	0.000
47	A	46	GLU	-1	-0.811	-0.916	15.931	0.171	0.171	0.000	0.000	0.000	0.000
48	A	47	GLN	0	-0.046	-0.020	16.906	0.004	0.004	0.000	0.000	0.000	0.000
49	A	48	ILE	0	-0.008	0.010	17.270	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	49	VAL	0	0.020	0.005	20.361	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	50	LYS	1	0.910	0.979	21.849	-0.060	-0.060	0.000	0.000	0.000	0.000
52	A	51	GLN	0	-0.013	-0.010	20.460	0.004	0.004	0.000	0.000	0.000	0.000
53	A	52	ASN	0	-0.026	0.016	22.957	-0.014	-0.014	0.000	0.000	0.000	0.000
54	A	53	PRO	0	0.063	0.043	26.088	0.002	0.002	0.000	0.000	0.000	0.000
55	A	54	SER	0	-0.003	0.018	28.460	0.002	0.002	0.000	0.000	0.000	0.000
56	A	55	ILE	0	-0.011	0.009	24.474	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	56	GLY	0	0.049	0.024	27.787	0.006	0.006	0.000	0.000	0.000	0.000
58	A	57	ALA	0	0.016	0.002	27.207	0.005	0.005	0.000	0.000	0.000	0.000
59	A	58	ILE	0	-0.022	0.001	20.850	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	59	ILE	0	0.002	-0.003	24.265	0.005	0.005	0.000	0.000	0.000	0.000
61	A	60	ASP	-1	-0.731	-0.836	17.831	0.019	0.019	0.000	0.000	0.000	0.000
62	A	61	LEU	0	0.020	-0.004	20.629	0.004	0.004	0.000	0.000	0.000	0.000
63	A	62	THR	0	-0.090	-0.048	15.256	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	63	ASN	0	0.003	0.007	16.649	0.041	0.041	0.000	0.000	0.000	0.000
65	A	64	THR	0	0.029	0.009	12.107	0.019	0.019	0.000	0.000	0.000	0.000
66	A	65	SER	0	0.025	0.002	14.139	0.001	0.001	0.000	0.000	0.000	0.000
67	A	66	LYS	1	0.924	0.967	7.517	0.288	0.288	0.000	0.000	0.000	0.000
68	A	67	TYR	0	-0.028	-0.033	9.131	0.079	0.079	0.000	0.000	0.000	0.000
69	A	68	TYR	0	-0.004	-0.038	10.213	0.079	0.079	0.000	0.000	0.000	0.000
70	A	69	ASP	-1	-0.850	-0.918	12.602	0.178	0.178	0.000	0.000	0.000	0.000
71	A	70	GLY	0	0.077	0.026	15.664	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	71	VAL	0	0.022	0.017	18.886	-0.015	-0.015	0.000	0.000	0.000	0.000
73	A	72	HIS	1	0.833	0.920	15.260	-0.218	-0.218	0.000	0.000	0.000	0.000
74	A	73	PHE	0	0.068	0.035	18.664	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	74	LEU	0	0.016	0.026	22.086	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	75	ARG	1	0.896	0.952	21.718	-0.139	-0.139	0.000	0.000	0.000	0.000
77	A	76	ALA	0	-0.002	0.009	23.819	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	77	GLY	0	0.013	0.016	25.565	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	78	LEU	0	-0.024	0.008	23.935	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	79	LEU	0	0.014	0.005	26.822	0.005	0.005	0.000	0.000	0.000	0.000
81	A	80	TYR	0	-0.039	-0.048	18.496	0.006	0.006	0.000	0.000	0.000	0.000
82	A	81	LYS	1	0.833	0.914	24.313	-0.016	-0.016	0.000	0.000	0.000	0.000
83	A	82	LYS	1	0.826	0.939	16.885	-0.050	-0.050	0.000	0.000	0.000	0.000
84	A	83	ILE	0	-0.009	0.013	22.283	0.001	0.001	0.000	0.000	0.000	0.000
85	A	84	GLN	0	-0.007	0.024	18.831	0.008	0.008	0.000	0.000	0.000	0.000
86	A	85	VAL	0	0.048	0.023	21.056	0.000	0.000	0.000	0.000	0.000	0.000
87	A	86	PRO	0	-0.029	-0.002	20.406	-0.013	-0.013	0.000	0.000	0.000	0.000
88	A	87	GLY	0	0.039	0.026	19.750	0.001	0.001	0.000	0.000	0.000	0.000
89	A	88	GLN	0	-0.058	-0.032	20.219	0.014	0.014	0.000	0.000	0.000	0.000
90	A	89	THR	0	0.020	-0.004	23.653	0.006	0.006	0.000	0.000	0.000	0.000
91	A	90	LEU	0	-0.007	0.021	26.185	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	91	PRO	0	0.019	0.028	26.337	0.003	0.003	0.000	0.000	0.000	0.000
93	A	92	PRO	0	0.065	0.033	28.207	0.002	0.002	0.000	0.000	0.000	0.000
94	A	93	GLU	-1	-0.690	-0.813	31.141	-0.023	-0.023	0.000	0.000	0.000	0.000
95	A	94	SER	0	0.011	0.018	31.166	0.000	0.000	0.000	0.000	0.000	0.000
96	A	95	ILE	0	0.028	0.020	26.010	0.003	0.003	0.000	0.000	0.000	0.000
97	A	96	VAL	0	0.011	-0.001	29.650	0.002	0.002	0.000	0.000	0.000	0.000
98	A	97	GLN	0	0.007	-0.005	31.357	0.004	0.004	0.000	0.000	0.000	0.000
99	A	98	GLU	-1	-0.757	-0.840	28.571	0.010	0.010	0.000	0.000	0.000	0.000
100	A	99	PHE	0	-0.001	0.004	26.861	0.003	0.003	0.000	0.000	0.000	0.000
101	A	100	ILE	0	0.020	0.004	29.907	0.002	0.002	0.000	0.000	0.000	0.000
102	A	101	ASP	-1	-0.748	-0.852	33.372	0.000	0.000	0.000	0.000	0.000	0.000
103	A	102	THR	0	0.021	0.008	28.339	0.005	0.005	0.000	0.000	0.000	0.000
104	A	103	VAL	0	0.009	0.015	29.947	0.003	0.003	0.000	0.000	0.000	0.000
105	A	104	LYS	1	0.884	0.964	32.071	0.005	0.005	0.000	0.000	0.000	0.000
106	A	105	GLU	-1	-0.744	-0.865	32.102	0.023	0.023	0.000	0.000	0.000	0.000
107	A	106	PHE	0	-0.029	-0.040	26.889	0.002	0.002	0.000	0.000	0.000	0.000
108	A	107	THR	0	0.004	0.008	32.532	0.001	0.001	0.000	0.000	0.000	0.000
109	A	108	GLU	-1	-0.811	-0.868	34.796	0.010	0.010	0.000	0.000	0.000	0.000
110	A	109	LYS	1	0.894	0.946	34.021	-0.022	-0.022	0.000	0.000	0.000	0.000
111	A	110	CYS	0	-0.055	0.007	32.029	0.004	0.004	0.000	0.000	0.000	0.000
112	A	111	PRO	0	0.027	0.038	34.575	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	112	GLY	0	0.017	-0.007	36.961	0.002	0.002	0.000	0.000	0.000	0.000
114	A	113	MET	0	-0.057	-0.008	30.773	0.000	0.000	0.000	0.000	0.000	0.000
115	A	114	LEU	0	-0.014	-0.013	29.448	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	115	VAL	0	0.010	0.005	28.309	0.005	0.005	0.000	0.000	0.000	0.000
117	A	116	GLY	0	-0.008	-0.010	24.892	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	117	VAL	0	-0.016	-0.011	24.068	0.005	0.005	0.000	0.000	0.000	0.000
119	A	118	HIS	0	0.024	0.049	16.656	0.012	0.012	0.000	0.000	0.000	0.000
120	A	119	CYS	0	-0.083	0.018	18.922	0.009	0.009	0.000	0.000	0.000	0.000
121	A	120	THR	0	-0.033	-0.050	13.170	0.018	0.018	0.000	0.000	0.000	0.000
122	A	121	HIS	1	0.762	0.837	14.537	0.230	0.230	0.000	0.000	0.000	0.000
123	A	122	GLY	0	0.059	0.019	17.460	0.008	0.008	0.000	0.000	0.000	0.000
124	A	123	ILE	0	-0.082	-0.033	20.617	0.010	0.010	0.000	0.000	0.000	0.000
125	A	124	ASN	0	-0.047	-0.047	21.493	0.022	0.022	0.000	0.000	0.000	0.000
126	A	125	ARG	1	0.762	0.830	16.933	0.118	0.118	0.000	0.000	0.000	0.000
127	A	126	THR	0	0.046	-0.030	21.988	0.012	0.012	0.000	0.000	0.000	0.000
128	A	127	GLY	0	0.033	0.019	24.603	0.007	0.007	0.000	0.000	0.000	0.000
129	A	128	TYR	0	-0.023	-0.044	27.094	0.006	0.006	0.000	0.000	0.000	0.000
130	A	129	MET	0	0.011	0.008	26.499	0.006	0.006	0.000	0.000	0.000	0.000
131	A	130	VAL	0	0.009	0.002	27.799	0.005	0.005	0.000	0.000	0.000	0.000
132	A	131	CYS	0	-0.026	-0.005	30.280	0.003	0.003	0.000	0.000	0.000	0.000
133	A	132	ARG	1	0.885	0.912	32.296	0.031	0.031	0.000	0.000	0.000	0.000
134	A	133	TYR	0	0.008	-0.017	32.766	0.004	0.004	0.000	0.000	0.000	0.000
135	A	134	LEU	0	-0.004	-0.001	33.438	0.003	0.003	0.000	0.000	0.000	0.000
136	A	135	MET	0	-0.022	0.005	36.358	0.001	0.001	0.000	0.000	0.000	0.000
137	A	136	HIS	0	-0.046	-0.010	37.637	0.001	0.001	0.000	0.000	0.000	0.000
138	A	137	THR	0	-0.088	-0.047	37.577	0.002	0.002	0.000	0.000	0.000	0.000
139	A	138	LEU	0	-0.027	-0.009	38.668	0.001	0.001	0.000	0.000	0.000	0.000
140	A	139	GLY	0	0.029	0.030	41.544	0.000	0.000	0.000	0.000	0.000	0.000
141	A	140	ILE	0	-0.053	-0.010	37.529	0.000	0.000	0.000	0.000	0.000	0.000
142	A	141	ALA	0	0.065	0.022	40.932	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	142	PRO	0	0.076	0.029	37.726	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	143	GLN	0	-0.015	-0.002	36.888	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	144	GLU	-1	-0.830	-0.893	37.437	-0.029	-0.029	0.000	0.000	0.000	0.000
146	A	145	ALA	0	-0.006	-0.008	35.146	0.000	0.000	0.000	0.000	0.000	0.000
147	A	146	ILE	0	0.020	-0.008	32.051	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	147	ASP	-1	-0.884	-0.935	32.738	-0.044	-0.044	0.000	0.000	0.000	0.000
149	A	148	ARG	1	0.705	0.832	33.928	0.021	0.021	0.000	0.000	0.000	0.000
150	A	149	PHE	0	0.057	0.029	25.199	0.001	0.001	0.000	0.000	0.000	0.000
151	A	150	GLU	-1	-0.784	-0.902	29.023	-0.066	-0.066	0.000	0.000	0.000	0.000
152	A	151	LYS	1	0.880	0.937	29.516	0.029	0.029	0.000	0.000	0.000	0.000
153	A	152	ALA	0	-0.021	0.003	29.876	0.000	0.000	0.000	0.000	0.000	0.000
154	A	153	ARG	1	0.783	0.901	19.976	0.087	0.087	0.000	0.000	0.000	0.000
155	A	154	GLY	0	0.015	0.023	25.200	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	155	HIS	0	-0.011	0.000	22.579	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	156	LYS	1	0.921	0.965	26.225	0.070	0.070	0.000	0.000	0.000	0.000
158	A	157	ILE	0	0.000	0.004	26.165	-0.011	-0.011	0.000	0.000	0.000	0.000
159	A	158	GLU	-1	-0.768	-0.819	22.289	-0.152	-0.152	0.000	0.000	0.000	0.000
160	A	159	ARG	1	0.847	0.944	21.673	0.125	0.125	0.000	0.000	0.000	0.000
161	A	160	GLN	0	0.056	0.011	26.750	0.011	0.011	0.000	0.000	0.000	0.000
162	A	161	ASN	0	0.057	0.023	28.325	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	162	TYR	0	-0.015	0.000	24.703	0.003	0.003	0.000	0.000	0.000	0.000
164	A	163	VAL	0	0.031	0.012	30.186	0.005	0.005	0.000	0.000	0.000	0.000
165	A	164	GLN	0	-0.025	-0.021	32.488	0.006	0.006	0.000	0.000	0.000	0.000
166	A	165	ASP	-1	-0.773	-0.828	33.255	-0.035	-0.035	0.000	0.000	0.000	0.000
167	A	166	LEU	0	-0.013	0.001	31.843	0.003	0.003	0.000	0.000	0.000	0.000
168	A	167	LEU	0	-0.047	-0.017	35.710	0.003	0.003	0.000	0.000	0.000	0.000
169	A	168	ILE	-1	-0.859	-0.884	38.275	-0.031	-0.031	0.000	0.000	0.000	0.000
170	A	601	PO4	-3	-2.075	-2.450	18.327	-0.409	-0.409	0.000	0.000	0.000	0.000
171	A	602	PO4	-3	-2.251	-2.522	14.284	-0.421	-0.421	0.000	0.000	0.000	0.000
172	A	603	HOH	0	-0.038	-0.023	36.841	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	604	HOH	0	-0.003	-0.013	27.156	0.000	0.000	0.000	0.000	0.000	0.000
174	A	605	HOH	0	-0.032	-0.021	39.873	0.000	0.000	0.000	0.000	0.000	0.000
175	A	607	HOH	0	-0.010	-0.010	27.694	0.001	0.001	0.000	0.000	0.000	0.000
176	A	608	HOH	0	-0.002	0.009	19.877	0.000	0.000	0.000	0.000	0.000	0.000
177	A	609	HOH	0	-0.014	-0.004	34.680	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	610	HOH	0	-0.021	-0.023	33.423	0.001	0.001	0.000	0.000	0.000	0.000
179	A	611	HOH	0	-0.046	-0.039	28.097	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	612	HOH	0	-0.031	-0.021	39.010	0.001	0.001	0.000	0.000	0.000	0.000
181	A	613	HOH	0	-0.021	-0.019	35.740	0.000	0.000	0.000	0.000	0.000	0.000
182	A	614	HOH	0	0.024	0.044	38.136	0.001	0.001	0.000	0.000	0.000	0.000
183	A	615	HOH	0	-0.005	-0.009	36.879	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	616	HOH	0	-0.034	-0.034	24.327	0.004	0.004	0.000	0.000	0.000	0.000
185	A	617	HOH	0	-0.015	-0.014	17.487	0.008	0.008	0.000	0.000	0.000	0.000
186	A	618	HOH	0	0.071	0.048	23.332	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	619	HOH	0	-0.003	-0.005	34.122	0.000	0.000	0.000	0.000	0.000	0.000
188	A	620	HOH	0	-0.044	-0.032	33.153	0.001	0.001	0.000	0.000	0.000	0.000
189	A	621	HOH	0	-0.013	-0.009	36.716	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	622	HOH	0	-0.005	0.002	32.989	0.001	0.001	0.000	0.000	0.000	0.000
191	A	623	HOH	0	-0.025	-0.032	28.841	0.002	0.002	0.000	0.000	0.000	0.000
192	A	624	HOH	0	-0.002	-0.013	21.956	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	625	HOH	0	-0.055	-0.038	37.604	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	626	HOH	0	-0.021	-0.019	12.558	-0.020	-0.020	0.000	0.000	0.000	0.000
195	A	627	HOH	0	-0.011	-0.001	28.005	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	628	HOH	0	0.000	0.007	30.263	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	629	HOH	0	-0.026	-0.012	15.411	0.000	0.000	0.000	0.000	0.000	0.000
198	A	630	HOH	0	-0.016	-0.016	7.122	0.062	0.062	0.000	0.000	0.000	0.000
199	A	631	HOH	0	-0.035	-0.036	26.231	0.003	0.003	0.000	0.000	0.000	0.000
200	A	632	HOH	0	0.005	-0.008	17.057	0.004	0.004	0.000	0.000	0.000	0.000
201	A	633	HOH	0	-0.008	-0.011	22.208	0.004	0.004	0.000	0.000	0.000	0.000
202	A	634	HOH	0	-0.008	-0.007	14.808	-0.026	-0.026	0.000	0.000	0.000	0.000
203	A	636	HOH	0	-0.026	-0.032	25.390	0.000	0.000	0.000	0.000	0.000	0.000
204	A	637	HOH	0	0.020	0.008	19.776	0.002	0.002	0.000	0.000	0.000	0.000
205	A	638	HOH	0	0.037	0.025	19.528	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	640	HOH	0	-0.020	-0.015	16.087	0.006	0.006	0.000	0.000	0.000	0.000
207	A	641	HOH	0	-0.008	-0.007	37.747	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	642	HOH	0	0.039	0.031	21.658	0.000	0.000	0.000	0.000	0.000	0.000
209	A	644	HOH	0	-0.027	-0.023	25.499	0.003	0.003	0.000	0.000	0.000	0.000
210	A	645	HOH	0	-0.029	-0.016	27.976	0.000	0.000	0.000	0.000	0.000	0.000
211	A	646	HOH	0	-0.036	-0.030	42.299	0.000	0.000	0.000	0.000	0.000	0.000
212	A	647	HOH	0	0.031	0.021	43.277	0.000	0.000	0.000	0.000	0.000	0.000
213	A	648	HOH	0	0.017	0.013	38.454	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	649	HOH	0	-0.011	-0.010	38.780	0.000	0.000	0.000	0.000	0.000	0.000
215	A	650	HOH	0	0.015	0.016	26.730	0.003	0.003	0.000	0.000	0.000	0.000
216	A	651	HOH	0	-0.006	-0.002	35.499	0.000	0.000	0.000	0.000	0.000	0.000
217	A	652	HOH	0	-0.026	-0.016	35.984	0.000	0.000	0.000	0.000	0.000	0.000
218	A	654	HOH	0	-0.025	-0.020	37.171	0.000	0.000	0.000	0.000	0.000	0.000
219	A	655	HOH	0	0.002	0.002	33.048	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	657	HOH	0	-0.028	-0.032	23.888	0.000	0.000	0.000	0.000	0.000	0.000
221	A	659	HOH	0	-0.068	-0.046	37.924	0.000	0.000	0.000	0.000	0.000	0.000
222	A	660	HOH	0	-0.007	0.002	13.993	0.001	0.001	0.000	0.000	0.000	0.000
223	A	662	HOH	0	-0.017	-0.015	41.369	0.000	0.000	0.000	0.000	0.000	0.000
224	A	663	HOH	0	0.006	0.005	34.889	0.000	0.000	0.000	0.000	0.000	0.000
225	A	664	HOH	0	-0.034	-0.023	41.468	0.000	0.000	0.000	0.000	0.000	0.000
226	A	665	HOH	0	-0.002	-0.009	7.250	0.097	0.097	0.000	0.000	0.000	0.000
227	A	666	HOH	0	-0.045	-0.023	14.838	-0.009	-0.009	0.000	0.000	0.000	0.000
228	A	667	HOH	0	0.004	0.009	27.877	0.001	0.001	0.000	0.000	0.000	0.000
229	A	668	HOH	0	-0.052	-0.033	15.139	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	669	HOH	0	-0.038	-0.039	23.796	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	670	HOH	0	-0.016	-0.015	38.011	0.000	0.000	0.000	0.000	0.000	0.000
232	A	671	HOH	0	-0.007	-0.007	29.492	0.001	0.001	0.000	0.000	0.000	0.000
233	A	672	HOH	0	0.018	0.010	34.188	0.000	0.000	0.000	0.000	0.000	0.000
234	A	674	HOH	0	-0.040	-0.024	37.860	0.000	0.000	0.000	0.000	0.000	0.000
235	A	675	HOH	0	-0.023	-0.020	19.938	-0.010	-0.010	0.000	0.000	0.000	0.000
236	A	676	HOH	0	-0.055	-0.044	38.707	0.001	0.001	0.000	0.000	0.000	0.000
237	A	677	HOH	0	-0.040	-0.028	20.376	0.004	0.004	0.000	0.000	0.000	0.000
238	A	678	HOH	0	-0.007	-0.016	35.575	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	679	HOH	0	-0.015	-0.007	26.498	0.002	0.002	0.000	0.000	0.000	0.000
240	A	680	HOH	0	-0.004	-0.008	23.895	0.003	0.003	0.000	0.000	0.000	0.000
241	A	681	HOH	0	-0.056	-0.030	11.854	0.006	0.006	0.000	0.000	0.000	0.000
242	A	682	HOH	0	-0.045	-0.032	41.263	0.000	0.000	0.000	0.000	0.000	0.000
243	A	683	HOH	0	-0.027	-0.033	6.079	0.169	0.169	0.000	0.000	0.000	0.000
244	A	684	HOH	0	0.030	0.025	31.294	0.000	0.000	0.000	0.000	0.000	0.000
245	A	685	HOH	0	0.010	0.031	19.100	0.005	0.005	0.000	0.000	0.000	0.000
246	A	686	HOH	0	-0.034	-0.031	33.333	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	688	HOH	0	-0.045	-0.031	21.035	0.002	0.002	0.000	0.000	0.000	0.000
248	A	689	HOH	0	-0.039	-0.038	37.913	0.001	0.001	0.000	0.000	0.000	0.000
249	A	690	HOH	0	-0.049	-0.032	33.334	0.000	0.000	0.000	0.000	0.000	0.000
250	A	693	HOH	0	0.023	0.024	15.483	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	694	HOH	0	-0.034	-0.026	31.039	0.001	0.001	0.000	0.000	0.000	0.000
252	A	695	HOH	0	-0.031	-0.018	8.324	-0.080	-0.080	0.000	0.000	0.000	0.000
253	A	696	HOH	0	-0.037	-0.030	35.583	0.001	0.001	0.000	0.000	0.000	0.000
254	A	697	HOH	0	-0.034	-0.022	44.240	0.000	0.000	0.000	0.000	0.000	0.000
255	A	698	HOH	0	0.028	0.020	34.560	0.000	0.000	0.000	0.000	0.000	0.000
256	A	700	HOH	0	0.007	0.004	23.756	0.001	0.001	0.000	0.000	0.000	0.000
257	A	701	HOH	0	0.025	0.016	20.800	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	703	HOH	0	-0.069	-0.052	25.658	0.002	0.002	0.000	0.000	0.000	0.000
259	A	704	HOH	0	-0.027	-0.026	10.230	-0.048	-0.048	0.000	0.000	0.000	0.000
260	A	705	HOH	0	0.003	-0.019	17.609	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	706	HOH	0	-0.020	-0.023	36.941	0.001	0.001	0.000	0.000	0.000	0.000
262	A	707	HOH	0	-0.050	-0.039	14.257	-0.014	-0.014	0.000	0.000	0.000	0.000
263	A	709	HOH	0	-0.041	-0.025	35.779	0.001	0.001	0.000	0.000	0.000	0.000
264	A	711	HOH	0	-0.035	-0.028	30.615	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	712	HOH	0	-0.028	-0.021	21.797	0.004	0.004	0.000	0.000	0.000	0.000
266	A	713	HOH	0	-0.007	-0.008	3.338	-0.178	0.284	0.095	-0.342	-0.215	-0.002
267	A	714	HOH	0	0.023	0.035	26.425	0.000	0.000	0.000	0.000	0.000	0.000
268	A	715	HOH	0	-0.012	-0.012	41.812	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	716	HOH	0	-0.033	-0.035	26.362	0.002	0.002	0.000	0.000	0.000	0.000
270	A	718	HOH	0	-0.038	-0.035	30.153	0.000	0.000	0.000	0.000	0.000	0.000
271	A	723	HOH	0	-0.023	-0.012	28.633	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	724	HOH	0	-0.024	-0.003	18.671	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	725	HOH	0	0.055	0.041	37.434	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	727	HOH	0	0.029	0.019	33.373	0.000	0.000	0.000	0.000	0.000	0.000
275	A	728	HOH	0	0.000	-0.006	27.124	0.001	0.001	0.000	0.000	0.000	0.000
276	A	730	HOH	0	-0.058	-0.038	12.494	0.006	0.006	0.000	0.000	0.000	0.000
277	A	731	HOH	0	-0.042	-0.028	36.605	0.000	0.000	0.000	0.000	0.000	0.000
278	A	732	HOH	0	0.006	0.004	10.360	0.027	0.027	0.000	0.000	0.000	0.000
279	A	733	HOH	0	-0.049	-0.038	14.332	-0.017	-0.017	0.000	0.000	0.000	0.000
280	A	734	HOH	0	0.046	0.024	41.391	0.001	0.001	0.000	0.000	0.000	0.000
281	A	735	HOH	0	-0.059	-0.037	31.155	0.000	0.000	0.000	0.000	0.000	0.000
282	A	736	HOH	0	-0.034	-0.036	16.351	0.008	0.008	0.000	0.000	0.000	0.000
283	A	737	HOH	0	-0.021	0.002	25.035	0.003	0.003	0.000	0.000	0.000	0.000
284	A	738	HOH	0	-0.036	-0.030	26.063	0.003	0.003	0.000	0.000	0.000	0.000
285	A	740	HOH	0	-0.052	-0.054	18.159	-0.006	-0.006	0.000	0.000	0.000	0.000
286	A	741	HOH	0	-0.009	-0.012	15.415	0.002	0.002	0.000	0.000	0.000	0.000
287	A	742	HOH	0	-0.038	-0.021	27.254	0.000	0.000	0.000	0.000	0.000	0.000
288	A	743	HOH	0	-0.031	-0.025	20.449	0.005	0.005	0.000	0.000	0.000	0.000
289	A	744	HOH	0	0.034	0.018	12.459	-0.012	-0.012	0.000	0.000	0.000	0.000
290	A	745	HOH	0	-0.055	-0.039	32.446	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	746	HOH	0	0.002	-0.004	29.077	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	747	HOH	0	-0.069	-0.055	38.027	0.000	0.000	0.000	0.000	0.000	0.000
293	A	748	HOH	0	-0.036	-0.031	21.696	0.003	0.003	0.000	0.000	0.000	0.000
294	A	749	HOH	0	0.003	0.011	17.579	0.005	0.005	0.000	0.000	0.000	0.000
295	A	750	HOH	0	-0.033	-0.029	32.011	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	751	HOH	0	-0.021	-0.011	14.114	0.015	0.015	0.000	0.000	0.000	0.000
297	A	753	HOH	0	-0.012	-0.016	27.772	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	755	HOH	0	0.034	0.019	44.112	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	771	HOH	0	-0.002	0.008	29.642	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	778	HOH	0	-0.021	-0.015	34.671	0.000	0.000	0.000	0.000	0.000	0.000
301	A	780	HOH	0	-0.122	-0.108	37.111	0.001	0.001	0.000	0.000	0.000	0.000
302	A	782	HOH	0	-0.047	-0.025	44.814	0.000	0.000	0.000	0.000	0.000	0.000
303	A	784	HOH	0	-0.037	-0.046	24.886	0.004	0.004	0.000	0.000	0.000	0.000
304	A	785	HOH	0	-0.010	-0.013	26.475	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	786	HOH	0	-0.041	-0.039	19.084	0.007	0.007	0.000	0.000	0.000	0.000
306	A	787	HOH	0	-0.024	-0.017	27.279	0.002	0.002	0.000	0.000	0.000	0.000
307	A	792	HOH	0	0.027	0.022	19.940	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	795	HOH	0	-0.035	-0.034	21.847	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	796	HOH	0	0.030	0.031	13.017	0.014	0.014	0.000	0.000	0.000	0.000
310	A	797	HOH	0	-0.019	-0.017	24.152	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	798	HOH	0	-0.002	-0.006	19.655	0.001	0.001	0.000	0.000	0.000	0.000
312	A	800	HOH	0	-0.023	-0.013	20.390	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	801	HOH	0	0.026	0.012	35.466	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	802	HOH	0	-0.042	-0.032	16.525	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	805	HOH	0	-0.034	-0.033	24.600	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	807	HOH	0	-0.043	-0.040	31.377	0.002	0.002	0.000	0.000	0.000	0.000
317	A	812	HOH	0	0.017	0.009	27.620	0.000	0.000	0.000	0.000	0.000	0.000
318	A	816	HOH	0	0.009	0.009	8.291	0.105	0.105	0.000	0.000	0.000	0.000
319	A	825	HOH	0	0.014	0.013	17.954	0.000	0.000	0.000	0.000	0.000	0.000
320	A	827	HOH	0	-0.018	-0.005	27.125	0.002	0.002	0.000	0.000	0.000	0.000
321	A	828	HOH	0	-0.026	-0.017	10.613	0.006	0.006	0.000	0.000	0.000	0.000
322	A	829	HOH	0	-0.080	-0.042	19.305	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	830	HOH	0	0.016	0.018	31.729	-0.002	-0.002	0.000	0.000	0.000	0.000
324	B	612	HOH	0	0.004	0.003	35.220	-0.001	-0.001	0.000	0.000	0.000	0.000
325	B	613	HOH	0	0.035	0.026	37.831	0.001	0.001	0.000	0.000	0.000	0.000
326	C	613	HOH	0	0.005	0.001	11.985	0.021	0.021	0.000	0.000	0.000	0.000
327	C	702	HOH	0	-0.011	-0.010	12.935	-0.008	-0.008	0.000	0.000	0.000	0.000

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