FMO DATABASE

FMODB ID: P5NKZ

Calculation Name: 4OIY-A-Xray40

Preferred Name:

Target Type:

Ligand Name: magnesium ion

ligand 3-letter code: MG

PDB ID: 4OIY

Chain ID: A

ChEMBL ID:

UniProt ID: P11075

Base Structure: X-ray

Registration Date: 2019-02-15

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	293
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2310458.19701
FMO2-HF: Nuclear repulsion	2227835.704503
FMO2-HF: Total energy	-82622.492507
FMO2-MP2: Total energy	-82859.996762

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:821:ACE)

Summations of interaction energy for fragment #1(A:821: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.
3.471	4.545	-0.004	-0.467	-0.602	0

Interaction energy analysis for fragmet #1(A:821:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.062 / q_NPA : 0.021

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].
3	A	823	SER	0	0.047	0.008	3.839	0.640	1.472	-0.012	-0.388	-0.432
4	A	824	LEU	0	0.033	0.020	6.065	0.068	0.068	0.000	0.000	0.000
5	A	825	LYS	1	0.964	0.996	3.730	1.643	1.885	0.008	-0.079	-0.170
6	A	826	LEU	0	0.054	0.026	7.286	0.060	0.060	0.000	0.000	0.000
7	A	827	ARG	1	0.859	0.925	7.563	1.076	1.076	0.000	0.000	0.000
8	A	828	LYS	1	0.932	0.989	9.808	0.354	0.354	0.000	0.000	0.000
9	A	829	THR	0	0.111	0.069	12.087	0.009	0.009	0.000	0.000	0.000
10	A	830	ALA	0	0.045	0.010	14.950	0.006	0.006	0.000	0.000	0.000
11	A	831	LEU	0	0.089	0.055	16.735	0.013	0.013	0.000	0.000	0.000
12	A	832	SER	0	0.053	0.015	15.037	0.006	0.006	0.000	0.000	0.000
13	A	833	GLU	-1	-0.883	-0.937	11.450	-0.247	-0.247	0.000	0.000	0.000
14	A	834	CYS	0	-0.005	0.002	14.513	0.029	0.029	0.000	0.000	0.000
15	A	835	ILE	0	0.055	0.053	18.039	0.017	0.017	0.000	0.000	0.000
16	A	836	ALA	0	-0.014	0.003	13.991	0.014	0.014	0.000	0.000	0.000
17	A	837	ILE	0	-0.049	-0.025	15.651	0.030	0.030	0.000	0.000	0.000
18	A	838	PHE	0	0.076	0.024	17.420	0.016	0.016	0.000	0.000	0.000
19	A	839	ASN	0	0.039	0.016	18.388	0.012	0.012	0.000	0.000	0.000
20	A	840	ASN	0	-0.073	-0.007	16.820	0.011	0.011	0.000	0.000	0.000
21	A	841	LYS	1	0.897	0.929	18.958	-0.043	-0.043	0.000	0.000	0.000
22	A	842	PRO	0	0.128	0.089	21.882	-0.002	-0.002	0.000	0.000	0.000
23	A	843	LYS	1	1.007	1.003	24.242	-0.038	-0.038	0.000	0.000	0.000
24	A	844	LYS	1	0.873	0.943	16.932	-0.053	-0.053	0.000	0.000	0.000
25	A	845	ALA	0	0.011	0.008	21.182	-0.002	-0.002	0.000	0.000	0.000
26	A	846	ILE	0	0.046	0.050	22.272	-0.008	-0.008	0.000	0.000	0.000
27	A	847	PRO	0	0.065	0.000	24.713	-0.005	-0.005	0.000	0.000	0.000
28	A	848	VAL	0	-0.092	-0.010	18.856	-0.005	-0.005	0.000	0.000	0.000
29	A	849	LEU	0	0.027	-0.007	22.239	-0.011	-0.011	0.000	0.000	0.000
30	A	850	ILE	0	0.062	0.040	23.632	-0.006	-0.006	0.000	0.000	0.000
31	A	851	LYS	1	0.873	0.930	19.966	0.047	0.047	0.000	0.000	0.000
32	A	852	LYS	1	0.819	0.888	17.748	0.102	0.102	0.000	0.000	0.000
33	A	853	GLY	0	0.021	0.028	22.964	-0.009	-0.009	0.000	0.000	0.000
34	A	854	PHE	0	-0.041	-0.024	20.025	-0.007	-0.007	0.000	0.000	0.000
35	A	855	LEU	0	0.000	0.011	25.475	0.001	0.001	0.000	0.000	0.000
36	A	856	LYS	1	0.963	0.980	28.182	0.031	0.031	0.000	0.000	0.000
37	A	857	ASP	-1	-0.808	-0.904	31.597	-0.019	-0.019	0.000	0.000	0.000
38	A	858	ASP	-1	-0.913	-0.971	31.023	-0.008	-0.008	0.000	0.000	0.000
39	A	859	SER	0	-0.040	-0.009	32.337	0.003	0.003	0.000	0.000	0.000
40	A	860	PRO	0	0.054	0.003	34.355	-0.002	-0.002	0.000	0.000	0.000
41	A	861	ILE	0	0.058	0.034	35.102	-0.001	-0.001	0.000	0.000	0.000
42	A	862	SER	0	-0.058	-0.023	32.515	-0.003	-0.003	0.000	0.000	0.000
43	A	863	ILE	0	-0.016	-0.009	29.380	-0.003	-0.003	0.000	0.000	0.000
44	A	864	ALA	0	0.023	0.017	30.723	-0.002	-0.002	0.000	0.000	0.000
45	A	865	LYS	1	0.885	0.941	32.562	0.026	0.026	0.000	0.000	0.000
46	A	866	TRP	0	-0.001	0.001	22.693	-0.001	-0.001	0.000	0.000	0.000
47	A	867	LEU	0	-0.070	-0.042	27.268	-0.004	-0.004	0.000	0.000	0.000
48	A	868	LEU	0	0.025	0.027	28.806	-0.002	-0.002	0.000	0.000	0.000
49	A	869	GLU	-1	-0.850	-0.907	29.787	-0.040	-0.040	0.000	0.000	0.000
50	A	870	THR	0	-0.109	-0.049	23.574	-0.010	-0.010	0.000	0.000	0.000
51	A	871	GLU	-1	-0.852	-0.905	24.309	-0.076	-0.076	0.000	0.000	0.000
52	A	872	GLY	0	-0.016	-0.025	21.223	-0.009	-0.009	0.000	0.000	0.000
53	A	873	LEU	0	-0.094	-0.045	20.966	0.002	0.002	0.000	0.000	0.000
54	A	874	ASP	-1	-0.893	-0.955	21.637	-0.001	-0.001	0.000	0.000	0.000
55	A	875	MET	0	0.074	0.027	23.531	0.004	0.004	0.000	0.000	0.000
56	A	876	ALA	0	-0.006	0.008	25.907	0.002	0.002	0.000	0.000	0.000
57	A	877	ALA	0	-0.074	-0.031	23.427	0.004	0.004	0.000	0.000	0.000
58	A	878	VAL	0	-0.014	-0.015	25.551	0.003	0.003	0.000	0.000	0.000
59	A	879	GLY	0	0.071	0.041	27.969	0.001	0.001	0.000	0.000	0.000
60	A	880	ASP	-1	-0.782	-0.831	28.126	0.022	0.022	0.000	0.000	0.000
61	A	881	TYR	0	-0.003	0.006	27.708	0.003	0.003	0.000	0.000	0.000
62	A	882	LEU	0	0.001	0.005	29.733	0.001	0.001	0.000	0.000	0.000
63	A	883	GLY	0	0.066	0.040	32.800	0.000	0.000	0.000	0.000	0.000
64	A	884	GLU	-1	-0.928	-0.968	30.029	0.025	0.025	0.000	0.000	0.000
65	A	885	GLY	0	-0.010	-0.011	34.140	-0.002	-0.002	0.000	0.000	0.000
66	A	886	ASP	-1	-0.940	-0.971	35.208	0.015	0.015	0.000	0.000	0.000
67	A	887	ASP	-1	-0.800	-0.910	37.280	0.006	0.006	0.000	0.000	0.000
68	A	888	LYS	1	0.928	0.965	34.764	-0.011	-0.011	0.000	0.000	0.000
69	A	889	ASN	0	-0.038	-0.029	31.185	-0.002	-0.002	0.000	0.000	0.000
70	A	890	ILE	0	0.018	0.031	34.958	-0.002	-0.002	0.000	0.000	0.000
71	A	891	ALA	0	0.040	0.029	38.245	-0.002	-0.002	0.000	0.000	0.000
72	A	892	ILE	0	-0.072	-0.029	31.964	-0.002	-0.002	0.000	0.000	0.000
73	A	893	MET	0	-0.016	0.018	35.784	-0.003	-0.003	0.000	0.000	0.000
74	A	894	HIS	0	-0.024	-0.029	36.723	-0.001	-0.001	0.000	0.000	0.000
75	A	895	ALA	0	0.013	0.010	37.089	-0.001	-0.001	0.000	0.000	0.000
76	A	896	PHE	0	0.004	-0.011	32.016	-0.002	-0.002	0.000	0.000	0.000
77	A	897	VAL	0	0.002	-0.006	36.578	-0.002	-0.002	0.000	0.000	0.000
78	A	898	ASP	-1	-0.836	-0.923	39.706	-0.011	-0.011	0.000	0.000	0.000
79	A	899	GLU	-1	-0.862	-0.920	36.420	-0.024	-0.024	0.000	0.000	0.000
80	A	900	PHE	0	-0.050	-0.003	35.879	-0.002	-0.002	0.000	0.000	0.000
81	A	901	ASP	-1	-0.914	-0.956	40.661	-0.018	-0.018	0.000	0.000	0.000
82	A	902	PHE	0	0.010	-0.027	41.426	-0.001	-0.001	0.000	0.000	0.000
83	A	903	THR	0	-0.025	-0.010	45.749	0.001	0.001	0.000	0.000	0.000
84	A	904	GLY	0	-0.044	-0.019	48.686	-0.001	-0.001	0.000	0.000	0.000
85	A	905	MET	0	-0.053	0.002	42.644	0.000	0.000	0.000	0.000	0.000
86	A	906	SER	0	0.033	0.009	48.604	0.001	0.001	0.000	0.000	0.000
87	A	907	ILE	0	0.020	-0.011	47.712	-0.001	-0.001	0.000	0.000	0.000
88	A	908	VAL	0	-0.017	-0.005	45.428	0.000	0.000	0.000	0.000	0.000
89	A	909	ASP	-1	-0.803	-0.897	44.232	-0.016	-0.016	0.000	0.000	0.000
90	A	910	ALA	0	-0.033	-0.016	42.902	-0.001	-0.001	0.000	0.000	0.000
91	A	911	LEU	0	0.000	-0.005	41.982	0.000	0.000	0.000	0.000	0.000
92	A	912	ARG	1	0.799	0.911	39.363	0.015	0.015	0.000	0.000	0.000
93	A	913	SER	0	-0.006	-0.001	38.334	-0.001	-0.001	0.000	0.000	0.000
94	A	914	PHE	0	0.032	0.014	37.103	-0.001	-0.001	0.000	0.000	0.000
95	A	915	LEU	0	-0.008	-0.005	36.350	0.000	0.000	0.000	0.000	0.000
96	A	916	GLN	0	-0.039	-0.015	34.372	-0.001	-0.001	0.000	0.000	0.000
97	A	917	SER	0	-0.036	-0.019	32.282	-0.003	-0.003	0.000	0.000	0.000
98	A	918	PHE	0	-0.037	-0.033	30.594	-0.001	-0.001	0.000	0.000	0.000
99	A	919	ARG	1	0.882	0.938	28.487	-0.013	-0.013	0.000	0.000	0.000
100	A	920	LEU	0	0.062	0.027	32.003	0.002	0.002	0.000	0.000	0.000
101	A	921	PRO	0	-0.032	-0.015	33.305	0.002	0.002	0.000	0.000	0.000
102	A	922	GLY	0	0.010	0.015	34.323	-0.001	-0.001	0.000	0.000	0.000
103	A	923	GLU	-1	-0.837	-0.929	36.101	0.019	0.019	0.000	0.000	0.000
104	A	924	GLY	0	0.091	0.026	38.817	-0.001	-0.001	0.000	0.000	0.000
105	A	925	GLN	0	-0.013	0.001	40.171	-0.002	-0.002	0.000	0.000	0.000
106	A	926	LYS	1	0.839	0.918	33.901	-0.020	-0.020	0.000	0.000	0.000
107	A	927	ILE	0	-0.005	0.011	38.731	-0.002	-0.002	0.000	0.000	0.000
108	A	928	ASP	-1	-0.773	-0.860	40.287	0.005	0.005	0.000	0.000	0.000
109	A	929	ARG	1	0.823	0.923	37.666	-0.010	-0.010	0.000	0.000	0.000
110	A	930	PHE	0	-0.006	-0.015	34.592	-0.001	-0.001	0.000	0.000	0.000
111	A	931	MET	0	0.007	0.009	40.572	-0.002	-0.002	0.000	0.000	0.000
112	A	932	LEU	0	-0.003	0.008	43.568	-0.001	-0.001	0.000	0.000	0.000
113	A	933	LYS	1	0.862	0.941	41.828	0.006	0.006	0.000	0.000	0.000
114	A	934	PHE	0	-0.025	-0.009	42.283	-0.001	-0.001	0.000	0.000	0.000
115	A	935	ALA	0	0.012	0.012	43.986	-0.001	-0.001	0.000	0.000	0.000
116	A	936	GLU	-1	-0.835	-0.926	47.330	-0.003	-0.003	0.000	0.000	0.000
117	A	937	ARG	1	0.857	0.935	43.778	0.014	0.014	0.000	0.000	0.000
118	A	938	PHE	0	0.006	0.000	46.834	-0.001	-0.001	0.000	0.000	0.000
119	A	939	VAL	0	-0.002	-0.015	48.191	0.000	0.000	0.000	0.000	0.000
120	A	940	ASP	-1	-0.954	-0.961	49.448	-0.010	-0.010	0.000	0.000	0.000
121	A	941	GLN	0	0.024	0.012	45.693	0.000	0.000	0.000	0.000	0.000
122	A	942	ASN	0	-0.032	0.011	49.198	-0.001	-0.001	0.000	0.000	0.000
123	A	943	PRO	0	0.027	0.032	52.928	0.001	0.001	0.000	0.000	0.000
124	A	944	GLY	0	-0.041	-0.041	56.164	0.000	0.000	0.000	0.000	0.000
125	A	945	VAL	0	-0.036	0.008	53.899	0.000	0.000	0.000	0.000	0.000
126	A	946	PHE	0	-0.004	-0.011	52.070	0.001	0.001	0.000	0.000	0.000
127	A	947	SER	0	-0.042	-0.034	56.966	0.000	0.000	0.000	0.000	0.000
128	A	948	LYS	1	0.894	0.940	56.749	0.002	0.002	0.000	0.000	0.000
129	A	949	ALA	0	0.096	0.041	51.141	0.000	0.000	0.000	0.000	0.000
130	A	950	ASP	-1	-0.865	-0.932	51.855	0.001	0.001	0.000	0.000	0.000
131	A	951	THR	0	0.011	0.017	53.084	0.000	0.000	0.000	0.000	0.000
132	A	952	ALA	0	0.052	0.031	49.904	0.000	0.000	0.000	0.000	0.000
133	A	953	TYR	0	-0.038	0.011	46.284	0.000	0.000	0.000	0.000	0.000
134	A	954	VAL	0	0.028	0.010	48.595	0.000	0.000	0.000	0.000	0.000
135	A	955	LEU	0	0.026	0.027	50.348	0.000	0.000	0.000	0.000	0.000
136	A	956	SER	0	0.006	-0.017	45.388	-0.001	-0.001	0.000	0.000	0.000
137	A	957	TYR	0	-0.021	-0.040	43.961	0.000	0.000	0.000	0.000	0.000
138	A	958	SER	0	0.021	0.046	46.774	0.001	0.001	0.000	0.000	0.000
139	A	959	LEU	0	-0.011	-0.014	46.556	0.000	0.000	0.000	0.000	0.000
140	A	960	ILE	0	0.028	0.021	41.531	0.000	0.000	0.000	0.000	0.000
141	A	961	MET	0	-0.050	-0.024	43.641	0.001	0.001	0.000	0.000	0.000
142	A	962	LEU	0	0.008	0.012	45.860	0.000	0.000	0.000	0.000	0.000
143	A	963	ASN	0	-0.011	-0.014	40.122	-0.001	-0.001	0.000	0.000	0.000
144	A	964	THR	0	0.012	0.003	41.412	0.000	0.000	0.000	0.000	0.000
145	A	965	ASP	-1	-0.836	-0.928	42.799	0.003	0.003	0.000	0.000	0.000
146	A	966	LEU	0	-0.082	-0.035	45.880	0.000	0.000	0.000	0.000	0.000
147	A	967	HIS	0	-0.045	-0.019	41.206	0.000	0.000	0.000	0.000	0.000
148	A	968	SER	0	-0.027	-0.003	39.079	0.000	0.000	0.000	0.000	0.000
149	A	969	SER	0	-0.049	-0.030	40.437	0.002	0.002	0.000	0.000	0.000
150	A	970	GLN	0	-0.006	-0.007	37.262	0.000	0.000	0.000	0.000	0.000
151	A	971	ILE	0	-0.043	-0.022	42.781	0.001	0.001	0.000	0.000	0.000
152	A	972	LYS	1	0.831	0.932	45.394	-0.004	-0.004	0.000	0.000	0.000
153	A	973	ASN	0	-0.011	-0.010	47.399	-0.001	-0.001	0.000	0.000	0.000
154	A	974	LYS	1	0.968	0.993	47.332	0.004	0.004	0.000	0.000	0.000
155	A	975	MET	0	0.033	0.046	49.497	0.000	0.000	0.000	0.000	0.000
156	A	976	SER	0	-0.028	-0.006	51.731	-0.001	-0.001	0.000	0.000	0.000
157	A	977	LEU	0	0.041	0.012	54.865	0.000	0.000	0.000	0.000	0.000
158	A	978	GLN	0	-0.011	-0.011	56.130	0.000	0.000	0.000	0.000	0.000
159	A	979	GLU	-1	-0.772	-0.897	54.745	0.001	0.001	0.000	0.000	0.000
160	A	980	PHE	0	0.018	0.008	50.782	0.000	0.000	0.000	0.000	0.000
161	A	981	LEU	0	-0.055	-0.028	54.670	0.000	0.000	0.000	0.000	0.000
162	A	982	GLU	-1	-0.781	-0.869	57.998	0.001	0.001	0.000	0.000	0.000
163	A	983	ASN	0	-0.027	-0.011	52.523	0.001	0.001	0.000	0.000	0.000
164	A	984	ASN	0	-0.037	-0.019	53.019	0.000	0.000	0.000	0.000	0.000
165	A	985	GLU	-1	-0.922	-0.930	56.513	0.000	0.000	0.000	0.000	0.000
166	A	986	GLY	0	-0.003	-0.020	59.571	0.000	0.000	0.000	0.000	0.000
167	A	987	ILE	0	-0.016	0.002	54.710	0.000	0.000	0.000	0.000	0.000
168	A	988	ASP	-1	-0.807	-0.886	57.889	-0.004	-0.004	0.000	0.000	0.000
169	A	989	ASN	0	-0.030	-0.021	59.641	0.000	0.000	0.000	0.000	0.000
170	A	990	GLY	0	-0.006	0.014	61.398	0.000	0.000	0.000	0.000	0.000
171	A	991	ARG	1	0.852	0.915	62.850	0.001	0.001	0.000	0.000	0.000
172	A	992	ASP	-1	-0.762	-0.860	61.612	-0.001	-0.001	0.000	0.000	0.000
173	A	993	LEU	0	0.002	0.003	56.284	0.000	0.000	0.000	0.000	0.000
174	A	994	PRO	0	-0.009	-0.007	60.338	0.000	0.000	0.000	0.000	0.000
175	A	995	ARG	1	0.940	0.958	60.204	0.004	0.004	0.000	0.000	0.000
176	A	996	ASP	-1	-0.944	-0.975	59.679	-0.007	-0.007	0.000	0.000	0.000
177	A	997	PHE	0	0.021	0.020	54.198	0.000	0.000	0.000	0.000	0.000
178	A	998	LEU	0	0.015	0.003	54.886	0.000	0.000	0.000	0.000	0.000
179	A	999	GLU	-1	-0.863	-0.926	54.780	-0.006	-0.006	0.000	0.000	0.000
180	A	1000	GLY	0	0.020	0.018	54.869	0.000	0.000	0.000	0.000	0.000
181	A	1001	LEU	0	0.008	0.006	50.657	-0.001	-0.001	0.000	0.000	0.000
182	A	1002	PHE	0	0.003	-0.001	50.201	0.000	0.000	0.000	0.000	0.000
183	A	1003	ASN	0	0.014	-0.007	50.343	0.000	0.000	0.000	0.000	0.000
184	A	1004	GLU	-1	-0.877	-0.901	48.032	-0.013	-0.013	0.000	0.000	0.000
185	A	1005	ILE	0	0.031	0.021	45.046	-0.001	-0.001	0.000	0.000	0.000
186	A	1006	ALA	0	-0.003	0.001	45.697	0.000	0.000	0.000	0.000	0.000
187	A	1007	ASN	0	-0.052	-0.037	46.899	0.000	0.000	0.000	0.000	0.000
188	A	1008	ASN	0	-0.098	-0.050	42.763	-0.002	-0.002	0.000	0.000	0.000
189	A	1009	GLU	-1	-0.912	-0.947	38.648	-0.009	-0.009	0.000	0.000	0.000
190	A	1010	ILE	-1	-0.890	-0.936	37.422	-0.013	-0.013	0.000	0.000	0.000
191	A	1101	HOH	0	0.019	0.015	52.360	0.000	0.000	0.000	0.000	0.000
192	A	1103	HOH	0	-0.031	-0.018	54.174	0.000	0.000	0.000	0.000	0.000
193	A	1105	HOH	0	0.013	-0.012	26.026	-0.001	-0.001	0.000	0.000	0.000
194	A	1106	HOH	0	-0.003	-0.011	30.536	0.000	0.000	0.000	0.000	0.000
195	A	1107	HOH	0	-0.017	-0.021	15.872	-0.003	-0.003	0.000	0.000	0.000
196	A	1108	HOH	0	0.042	0.024	24.614	0.002	0.002	0.000	0.000	0.000
197	A	1109	HOH	0	-0.021	-0.021	59.657	0.000	0.000	0.000	0.000	0.000
198	A	1110	HOH	0	-0.011	-0.019	18.516	0.005	0.005	0.000	0.000	0.000
199	A	1111	HOH	0	-0.034	-0.031	43.761	0.000	0.000	0.000	0.000	0.000
200	A	1112	HOH	0	-0.040	-0.023	46.158	0.000	0.000	0.000	0.000	0.000
201	A	1113	HOH	0	-0.052	-0.035	50.661	0.000	0.000	0.000	0.000	0.000
202	A	1115	HOH	0	-0.003	-0.006	55.666	0.000	0.000	0.000	0.000	0.000
203	A	1116	HOH	0	-0.009	-0.015	59.063	0.000	0.000	0.000	0.000	0.000
204	A	1118	HOH	0	0.037	0.023	39.635	0.001	0.001	0.000	0.000	0.000
205	A	1119	HOH	0	-0.003	-0.023	49.935	0.000	0.000	0.000	0.000	0.000
206	A	1120	HOH	0	-0.016	-0.021	48.990	0.000	0.000	0.000	0.000	0.000
207	A	1121	HOH	0	0.022	-0.002	29.920	0.001	0.001	0.000	0.000	0.000
208	A	1122	HOH	0	-0.034	-0.029	13.358	0.017	0.017	0.000	0.000	0.000
209	A	1123	HOH	0	-0.033	-0.018	43.010	0.000	0.000	0.000	0.000	0.000
210	A	1124	HOH	0	-0.029	-0.030	39.261	0.001	0.001	0.000	0.000	0.000
211	A	1125	HOH	0	-0.070	-0.041	40.986	0.000	0.000	0.000	0.000	0.000
212	A	1126	HOH	0	-0.010	-0.018	36.601	0.000	0.000	0.000	0.000	0.000
213	A	1127	HOH	0	-0.001	0.000	54.739	0.000	0.000	0.000	0.000	0.000
214	A	1128	HOH	0	0.024	0.019	39.564	0.000	0.000	0.000	0.000	0.000
215	A	1129	HOH	0	-0.027	-0.016	63.032	0.000	0.000	0.000	0.000	0.000
216	A	1130	HOH	0	-0.036	-0.028	39.963	0.000	0.000	0.000	0.000	0.000
217	A	1131	HOH	0	-0.023	-0.023	43.723	0.000	0.000	0.000	0.000	0.000
218	A	1132	HOH	0	-0.052	-0.024	25.780	-0.003	-0.003	0.000	0.000	0.000
219	A	1133	HOH	0	0.000	0.013	57.273	0.000	0.000	0.000	0.000	0.000
220	A	1134	HOH	0	-0.020	-0.026	57.833	0.000	0.000	0.000	0.000	0.000
221	A	1135	HOH	0	-0.010	0.003	32.341	0.000	0.000	0.000	0.000	0.000
222	A	1136	HOH	0	0.028	0.024	26.883	-0.002	-0.002	0.000	0.000	0.000
223	A	1137	HOH	0	-0.009	-0.005	38.420	-0.001	-0.001	0.000	0.000	0.000
224	A	1138	HOH	0	0.000	-0.002	13.924	0.022	0.022	0.000	0.000	0.000
225	A	1140	HOH	0	-0.030	-0.021	50.863	0.000	0.000	0.000	0.000	0.000
226	A	1141	HOH	0	-0.014	-0.006	66.160	0.000	0.000	0.000	0.000	0.000
227	A	1142	HOH	0	-0.032	-0.026	52.316	0.000	0.000	0.000	0.000	0.000
228	A	1143	HOH	0	0.025	0.015	39.821	0.000	0.000	0.000	0.000	0.000
229	A	1144	HOH	0	-0.023	-0.017	30.811	-0.001	-0.001	0.000	0.000	0.000
230	A	1145	HOH	0	0.024	0.010	15.308	-0.014	-0.014	0.000	0.000	0.000
231	A	1146	HOH	0	-0.015	-0.021	53.504	0.000	0.000	0.000	0.000	0.000
232	A	1147	HOH	0	-0.014	-0.003	45.890	0.000	0.000	0.000	0.000	0.000
233	A	1148	HOH	0	-0.073	-0.048	34.860	0.001	0.001	0.000	0.000	0.000
234	A	1149	HOH	0	-0.042	-0.030	26.372	-0.002	-0.002	0.000	0.000	0.000
235	A	1150	HOH	0	-0.039	-0.031	27.478	0.000	0.000	0.000	0.000	0.000
236	A	1151	HOH	0	-0.030	-0.015	46.962	0.000	0.000	0.000	0.000	0.000
237	A	1152	HOH	0	0.007	0.008	41.685	-0.001	-0.001	0.000	0.000	0.000
238	A	1154	HOH	0	-0.040	-0.025	49.989	0.000	0.000	0.000	0.000	0.000
239	A	1155	HOH	0	-0.007	-0.002	43.652	0.000	0.000	0.000	0.000	0.000
240	A	1156	HOH	0	-0.007	-0.004	20.968	0.000	0.000	0.000	0.000	0.000
241	A	1157	HOH	0	-0.012	-0.008	10.981	-0.052	-0.052	0.000	0.000	0.000
242	A	1160	HOH	0	-0.004	-0.014	51.633	0.000	0.000	0.000	0.000	0.000
243	A	1161	HOH	0	-0.011	-0.014	40.837	-0.001	-0.001	0.000	0.000	0.000
244	A	1162	HOH	0	-0.023	-0.019	60.904	0.000	0.000	0.000	0.000	0.000
245	A	1164	HOH	0	-0.016	-0.020	28.481	0.000	0.000	0.000	0.000	0.000
246	A	1165	HOH	0	-0.023	-0.017	30.421	-0.001	-0.001	0.000	0.000	0.000
247	A	1166	HOH	0	-0.036	-0.022	58.525	0.000	0.000	0.000	0.000	0.000
248	A	1168	HOH	0	-0.001	-0.016	46.232	0.000	0.000	0.000	0.000	0.000
249	A	1169	HOH	0	-0.047	-0.029	51.054	0.000	0.000	0.000	0.000	0.000
250	A	1170	HOH	0	-0.040	-0.026	31.109	0.000	0.000	0.000	0.000	0.000
251	A	1171	HOH	0	-0.061	-0.052	62.476	0.000	0.000	0.000	0.000	0.000
252	A	1172	HOH	0	-0.037	-0.026	35.426	-0.001	-0.001	0.000	0.000	0.000
253	A	1174	HOH	0	-0.032	-0.020	40.206	0.000	0.000	0.000	0.000	0.000
254	A	1175	HOH	0	0.010	-0.002	57.396	0.000	0.000	0.000	0.000	0.000
255	A	1176	HOH	0	-0.016	-0.009	7.926	-0.028	-0.028	0.000	0.000	0.000
256	A	1177	HOH	0	0.010	0.012	25.352	0.000	0.000	0.000	0.000	0.000
257	A	1180	HOH	0	-0.030	-0.018	12.791	0.008	0.008	0.000	0.000	0.000
258	A	1181	HOH	0	-0.034	-0.024	35.760	0.000	0.000	0.000	0.000	0.000
259	A	1182	HOH	0	-0.002	-0.005	34.714	0.001	0.001	0.000	0.000	0.000
260	A	1183	HOH	0	-0.039	-0.026	52.951	0.000	0.000	0.000	0.000	0.000
261	A	1184	HOH	0	-0.045	-0.027	50.869	0.000	0.000	0.000	0.000	0.000
262	A	1188	HOH	0	-0.030	-0.027	54.374	0.000	0.000	0.000	0.000	0.000
263	A	1189	HOH	0	-0.066	-0.046	59.125	0.000	0.000	0.000	0.000	0.000
264	A	1190	HOH	0	-0.026	-0.026	18.357	0.000	0.000	0.000	0.000	0.000
265	A	1191	HOH	0	-0.030	-0.018	63.465	0.000	0.000	0.000	0.000	0.000
266	A	1194	HOH	0	0.003	-0.001	42.288	-0.001	-0.001	0.000	0.000	0.000
267	A	1195	HOH	0	-0.064	-0.034	13.945	0.006	0.006	0.000	0.000	0.000
268	A	1197	HOH	0	-0.038	-0.027	22.264	-0.003	-0.003	0.000	0.000	0.000
269	A	1198	HOH	0	-0.005	-0.005	62.821	0.000	0.000	0.000	0.000	0.000
270	A	1202	HOH	0	-0.036	-0.018	58.146	0.000	0.000	0.000	0.000	0.000
271	A	1205	HOH	0	-0.025	-0.025	14.984	0.007	0.007	0.000	0.000	0.000
272	A	1206	HOH	0	0.003	0.011	16.243	-0.008	-0.008	0.000	0.000	0.000
273	A	1208	HOH	0	0.003	-0.005	23.165	-0.002	-0.002	0.000	0.000	0.000
274	A	1210	HOH	0	-0.010	-0.007	34.015	0.001	0.001	0.000	0.000	0.000
275	A	1212	HOH	0	0.026	0.018	25.579	-0.003	-0.003	0.000	0.000	0.000
276	A	1213	HOH	0	-0.052	-0.037	26.189	0.002	0.002	0.000	0.000	0.000
277	A	1215	HOH	0	-0.011	-0.031	31.530	-0.001	-0.001	0.000	0.000	0.000
278	A	1216	HOH	0	0.023	0.021	33.841	-0.001	-0.001	0.000	0.000	0.000
279	A	1219	HOH	0	0.039	0.025	44.412	0.000	0.000	0.000	0.000	0.000
280	A	1220	HOH	0	-0.047	-0.035	53.055	0.000	0.000	0.000	0.000	0.000
281	A	1224	HOH	0	-0.024	-0.002	47.232	0.000	0.000	0.000	0.000	0.000
282	A	1225	HOH	0	0.008	0.010	57.323	0.000	0.000	0.000	0.000	0.000
283	A	1226	HOH	0	-0.017	-0.009	49.511	0.000	0.000	0.000	0.000	0.000
284	A	1227	HOH	0	0.026	0.015	51.264	0.000	0.000	0.000	0.000	0.000
285	A	1230	HOH	0	0.007	0.007	52.599	0.000	0.000	0.000	0.000	0.000
286	A	1231	HOH	0	-0.013	-0.010	53.678	0.000	0.000	0.000	0.000	0.000
287	A	1232	HOH	0	-0.081	-0.054	53.398	0.000	0.000	0.000	0.000	0.000
288	A	1233	HOH	0	-0.005	-0.003	60.153	0.000	0.000	0.000	0.000	0.000
289	A	1236	HOH	0	-0.023	-0.012	45.045	0.000	0.000	0.000	0.000	0.000
290	A	1237	HOH	0	-0.059	0.000	24.252	-0.001	-0.001	0.000	0.000	0.000
291	B	1243	HOH	0	-0.037	-0.021	27.705	0.000	0.000	0.000	0.000	0.000
292	B	1256	HOH	0	-0.033	-0.027	29.630	-0.001	-0.001	0.000	0.000	0.000
293	B	1257	HOH	0	-0.021	-0.012	38.017	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:821:ACE)