FMO DATABASE

FMODB ID: XQN9Y

Calculation Name: 3EOI-A-Xray40

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EOI

Chain ID: A

ChEMBL ID:

UniProt ID: Q68JC9

Base Structure: X-ray

Registration Date: 2019-02-15

Reference:

DOI:

Apendix: None

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	203
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1193276.287694
FMO2-HF: Nuclear repulsion	1139301.341611
FMO2-HF: Total energy	-53974.946084
FMO2-MP2: Total energy	-54131.463951

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:1:ACE)

Summations of interaction energy for fragment #1(A:1: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.
1.62	2.628	-0.012	-0.494	-0.502	-0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.030 / 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	3	SER	0	0.011	0.021	3.857	0.769	1.777	-0.012	-0.494	-0.502	-0.001
4	A	4	ARG	1	0.969	0.957	6.881	0.650	0.650	0.000	0.000	0.000	0.000
5	A	5	THR	0	-0.033	-0.004	9.933	0.105	0.105	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.047	0.037	12.479	-0.045	-0.045	0.000	0.000	0.000	0.000
7	A	7	HIS	0	0.040	0.100	11.779	0.095	0.095	0.000	0.000	0.000	0.000
8	A	8	HIS	0	-0.004	-0.004	16.879	0.010	0.010	0.000	0.000	0.000	0.000
9	A	9	GLN	0	0.029	0.012	18.891	0.007	0.007	0.000	0.000	0.000	0.000
10	A	10	GLN	0	0.067	0.042	21.910	0.001	0.001	0.000	0.000	0.000	0.000
11	A	11	THR	0	0.091	0.046	25.408	0.008	0.008	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.016	0.037	24.674	0.007	0.007	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.784	-0.838	22.373	-0.094	-0.094	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.011	-0.008	26.697	0.008	0.008	0.000	0.000	0.000	0.000
15	A	15	THR	0	0.010	0.002	29.919	0.006	0.006	0.000	0.000	0.000	0.000
16	A	16	GLN	0	-0.002	0.003	28.557	0.000	0.000	0.000	0.000	0.000	0.000
17	A	17	GLN	0	-0.007	-0.013	30.290	0.006	0.006	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.007	0.003	31.754	0.006	0.006	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.058	0.041	33.862	0.004	0.004	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.739	-0.855	31.475	-0.049	-0.049	0.000	0.000	0.000	0.000
21	A	21	PHE	0	-0.031	-0.018	34.992	0.004	0.004	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.010	-0.004	37.293	0.003	0.003	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.882	0.940	33.576	0.047	0.047	0.000	0.000	0.000	0.000
24	A	24	TYR	0	-0.019	-0.040	35.394	0.002	0.002	0.000	0.000	0.000	0.000
25	A	25	MET	0	-0.022	0.001	40.268	0.003	0.003	0.000	0.000	0.000	0.000
26	A	26	ASN	0	0.016	-0.005	42.849	0.003	0.003	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.033	0.031	42.845	0.002	0.002	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.018	-0.018	42.042	0.002	0.002	0.000	0.000	0.000	0.000
29	A	29	ASN	0	0.025	0.011	45.867	0.003	0.003	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.862	-0.931	48.060	-0.022	-0.022	0.000	0.000	0.000	0.000
31	A	31	TYR	0	-0.048	-0.037	48.214	0.001	0.001	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.005	-0.037	49.013	0.001	0.001	0.000	0.000	0.000	0.000
33	A	33	TYR	0	-0.030	0.009	51.944	0.001	0.001	0.000	0.000	0.000	0.000
34	A	34	GLN	0	-0.015	-0.006	51.538	0.001	0.001	0.000	0.000	0.000	0.000
35	A	35	HIS	1	0.830	0.941	52.781	0.013	0.013	0.000	0.000	0.000	0.000
36	A	36	PRO	0	0.080	0.043	54.856	0.000	0.000	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.845	-0.930	56.429	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.778	0.896	48.345	0.010	0.010	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.771	0.863	52.115	0.014	0.014	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.009	0.005	53.503	0.000	0.000	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.002	0.010	52.948	0.001	0.001	0.000	0.000	0.000	0.000
42	A	42	GLY	0	-0.033	0.003	50.434	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.016	0.014	46.437	0.000	0.000	0.000	0.000	0.000	0.000
44	A	44	GLN	0	-0.013	-0.039	41.583	0.000	0.000	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.005	0.007	44.818	0.001	0.001	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.012	-0.024	43.007	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	SER	0	0.033	-0.003	38.642	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.022	-0.011	41.165	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	49	GLN	0	0.018	0.036	44.011	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.002	0.000	41.203	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.044	0.040	42.452	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.038	-0.007	37.752	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.016	0.017	34.046	0.003	0.003	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.039	0.021	33.456	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	THR	0	0.055	0.050	32.147	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.906	0.945	27.233	0.027	0.027	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.019	-0.025	29.465	0.006	0.006	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.065	0.059	31.433	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.030	-0.010	35.261	0.003	0.003	0.000	0.000	0.000	0.000
60	A	60	HIS	0	0.052	0.012	37.726	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.009	0.020	41.474	0.002	0.002	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.007	0.036	44.473	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	SER	0	0.005	0.006	48.196	0.002	0.002	0.000	0.000	0.000	0.000
64	A	64	GLN	0	-0.015	-0.005	50.217	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	GLN	0	-0.013	-0.017	53.425	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.942	0.976	50.964	0.010	0.010	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.016	0.005	45.899	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	PHE	0	-0.030	-0.009	44.214	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	69	VAL	0	0.018	0.001	40.152	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	TRP	0	0.000	-0.021	36.958	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.011	0.003	33.937	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.945	0.983	26.807	0.035	0.035	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.820	-0.867	32.857	-0.033	-0.033	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.904	0.954	27.021	0.051	0.051	0.000	0.000	0.000	0.000
75	A	75	PRO	0	0.082	0.042	30.103	0.003	0.003	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.074	0.029	32.193	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.013	0.008	32.985	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	MET	0	0.023	0.006	34.811	0.001	0.001	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.055	0.033	37.959	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.053	0.035	34.901	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.035	-0.010	36.955	0.001	0.001	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.020	-0.005	39.154	0.001	0.001	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.796	-0.875	37.497	-0.055	-0.055	0.000	0.000	0.000	0.000
84	A	84	GLN	0	-0.067	-0.035	34.585	0.003	0.003	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.011	0.001	40.357	0.002	0.002	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.044	0.042	43.719	0.002	0.002	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.845	-0.880	44.791	-0.034	-0.034	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.056	-0.026	46.375	0.002	0.002	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.016	0.012	44.081	0.002	0.002	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.025	0.016	46.145	0.000	0.000	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.014	0.002	41.382	0.001	0.001	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.039	0.025	44.051	0.001	0.001	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.901	0.936	40.666	0.021	0.021	0.000	0.000	0.000	0.000
94	A	94	VAL	0	-0.002	0.011	41.002	0.002	0.002	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.863	-0.935	40.425	-0.019	-0.019	0.000	0.000	0.000	0.000
96	A	96	ASN	0	-0.060	-0.035	41.254	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.048	0.026	42.736	0.001	0.001	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.815	0.902	44.575	0.008	0.008	0.000	0.000	0.000	0.000
99	A	99	LEU	0	0.027	0.020	45.273	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.024	-0.011	44.259	0.001	0.001	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.696	-0.863	46.295	-0.019	-0.019	0.000	0.000	0.000	0.000
102	A	102	THR	0	-0.024	-0.031	44.327	0.000	0.000	0.000	0.000	0.000	0.000
103	A	103	HIS	0	-0.044	-0.012	45.599	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	104	GLY	0	-0.047	-0.021	46.345	0.001	0.001	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.874	0.946	47.196	0.018	0.018	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.934	0.964	50.023	0.009	0.009	0.000	0.000	0.000	0.000
107	A	107	ILE	0	0.062	0.036	49.391	0.000	0.000	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.066	-0.044	51.652	0.001	0.001	0.000	0.000	0.000	0.000
109	A	109	ILE	0	0.004	0.014	50.620	0.001	0.001	0.000	0.000	0.000	0.000
110	A	110	THR	0	-0.021	-0.010	51.084	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.023	0.012	44.910	0.000	0.000	0.000	0.000	0.000	0.000
112	A	112	PRO	0	0.011	0.021	45.572	0.001	0.001	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.052	0.030	45.224	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.021	-0.004	41.510	0.000	0.000	0.000	0.000	0.000	0.000
115	A	115	ILE	0	-0.012	0.014	40.450	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	116	PRO	0	0.041	0.045	36.388	0.001	0.001	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.693	-0.817	38.115	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	118	GLN	0	-0.046	-0.020	34.078	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.029	0.004	35.351	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	120	ILE	0	0.012	0.012	36.861	0.001	0.001	0.000	0.000	0.000	0.000
121	A	121	ILE	0	-0.052	-0.042	39.185	0.000	0.000	0.000	0.000	0.000	0.000
122	A	122	TRP	0	0.018	0.010	41.964	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	MET	0	-0.054	-0.038	44.617	0.001	0.001	0.000	0.000	0.000	0.000
124	A	124	ASN	-1	-0.757	-0.849	47.687	-0.015	-0.015	0.000	0.000	0.000	0.000
125	B	127	HOH	0	-0.024	-0.022	49.505	0.000	0.000	0.000	0.000	0.000	0.000
126	B	129	HOH	0	-0.016	0.001	45.470	0.000	0.000	0.000	0.000	0.000	0.000
127	B	132	HOH	0	-0.036	-0.024	51.334	0.000	0.000	0.000	0.000	0.000	0.000
128	B	133	HOH	0	-0.037	-0.022	46.579	0.000	0.000	0.000	0.000	0.000	0.000
129	B	139	HOH	0	-0.018	-0.009	35.774	-0.001	-0.001	0.000	0.000	0.000	0.000
130	B	141	HOH	0	-0.006	-0.010	37.651	0.001	0.001	0.000	0.000	0.000	0.000
131	B	143	HOH	0	0.006	0.015	38.079	0.001	0.001	0.000	0.000	0.000	0.000
132	B	145	HOH	0	0.013	0.003	46.184	0.000	0.000	0.000	0.000	0.000	0.000
133	B	152	HOH	0	-0.029	-0.016	34.839	0.001	0.001	0.000	0.000	0.000	0.000
134	B	153	HOH	0	0.029	0.018	52.110	0.000	0.000	0.000	0.000	0.000	0.000
135	B	154	HOH	0	-0.030	-0.051	38.261	-0.001	-0.001	0.000	0.000	0.000	0.000
136	B	157	HOH	0	0.000	-0.003	54.788	0.000	0.000	0.000	0.000	0.000	0.000
137	B	162	HOH	0	0.006	0.003	32.649	0.002	0.002	0.000	0.000	0.000	0.000
138	B	165	HOH	0	-0.020	-0.022	42.226	-0.001	-0.001	0.000	0.000	0.000	0.000
139	B	167	HOH	0	-0.001	-0.005	52.971	0.000	0.000	0.000	0.000	0.000	0.000
140	B	169	HOH	0	-0.035	-0.023	42.210	0.000	0.000	0.000	0.000	0.000	0.000
141	B	174	HOH	0	-0.026	-0.032	37.871	0.000	0.000	0.000	0.000	0.000	0.000
142	B	176	HOH	0	-0.051	-0.033	47.545	0.000	0.000	0.000	0.000	0.000	0.000
143	B	182	HOH	0	-0.028	-0.023	26.805	0.003	0.003	0.000	0.000	0.000	0.000
144	B	184	HOH	0	-0.025	-0.019	37.345	-0.001	-0.001	0.000	0.000	0.000	0.000
145	B	189	HOH	0	0.045	0.034	14.445	0.013	0.013	0.000	0.000	0.000	0.000
146	B	192	HOH	0	-0.059	-0.049	30.853	-0.001	-0.001	0.000	0.000	0.000	0.000
147	B	195	HOH	0	-0.003	0.003	54.544	0.000	0.000	0.000	0.000	0.000	0.000
148	B	201	HOH	0	0.042	0.030	53.369	0.000	0.000	0.000	0.000	0.000	0.000
149	B	205	HOH	0	0.018	0.012	39.702	0.000	0.000	0.000	0.000	0.000	0.000
150	B	208	HOH	0	-0.045	-0.031	39.738	0.000	0.000	0.000	0.000	0.000	0.000
151	B	209	HOH	0	-0.028	-0.020	50.515	0.000	0.000	0.000	0.000	0.000	0.000
152	B	210	HOH	0	-0.075	-0.072	17.505	0.007	0.007	0.000	0.000	0.000	0.000
153	B	211	HOH	0	0.008	0.012	35.841	-0.001	-0.001	0.000	0.000	0.000	0.000
154	B	221	HOH	0	-0.003	-0.011	48.007	0.000	0.000	0.000	0.000	0.000	0.000
155	B	222	HOH	0	0.005	0.007	34.515	0.000	0.000	0.000	0.000	0.000	0.000
156	B	226	HOH	0	0.019	0.013	35.662	-0.001	-0.001	0.000	0.000	0.000	0.000
157	B	228	HOH	0	-0.026	-0.082	15.479	-0.001	-0.001	0.000	0.000	0.000	0.000
158	B	230	HOH	0	-0.064	-0.040	34.016	0.001	0.001	0.000	0.000	0.000	0.000
159	B	239	HOH	0	0.029	0.017	47.314	0.000	0.000	0.000	0.000	0.000	0.000
160	B	242	HOH	0	0.015	0.007	51.742	0.000	0.000	0.000	0.000	0.000	0.000
161	B	244	HOH	0	0.012	0.015	42.659	0.000	0.000	0.000	0.000	0.000	0.000
162	B	245	HOH	0	-0.037	-0.023	52.274	0.000	0.000	0.000	0.000	0.000	0.000
163	B	249	HOH	0	0.003	-0.004	49.694	0.000	0.000	0.000	0.000	0.000	0.000
164	B	251	HOH	0	-0.033	-0.035	48.967	0.000	0.000	0.000	0.000	0.000	0.000
165	B	253	HOH	0	0.021	0.017	28.762	-0.002	-0.002	0.000	0.000	0.000	0.000
166	B	257	HOH	0	0.012	0.029	36.600	0.000	0.000	0.000	0.000	0.000	0.000
167	B	259	HOH	0	0.006	-0.017	29.342	0.000	0.000	0.000	0.000	0.000	0.000
168	B	261	HOH	0	0.010	0.002	47.618	0.000	0.000	0.000	0.000	0.000	0.000
169	B	263	HOH	0	-0.050	-0.039	41.367	0.000	0.000	0.000	0.000	0.000	0.000
170	B	291	HOH	0	-0.022	-0.026	33.168	-0.001	-0.001	0.000	0.000	0.000	0.000
171	B	292	HOH	0	-0.028	-0.019	29.242	0.000	0.000	0.000	0.000	0.000	0.000
172	B	295	HOH	0	-0.063	-0.049	20.733	0.005	0.005	0.000	0.000	0.000	0.000
173	B	298	HOH	0	-0.021	-0.020	31.851	0.000	0.000	0.000	0.000	0.000	0.000
174	B	305	HOH	0	-0.032	-0.022	30.942	0.001	0.001	0.000	0.000	0.000	0.000
175	B	307	HOH	0	-0.033	-0.032	25.831	0.004	0.004	0.000	0.000	0.000	0.000
176	B	310	HOH	0	-0.036	-0.041	23.167	0.005	0.005	0.000	0.000	0.000	0.000
177	B	313	HOH	0	0.037	0.059	41.707	0.001	0.001	0.000	0.000	0.000	0.000
178	B	317	HOH	0	-0.033	-0.024	22.859	0.001	0.001	0.000	0.000	0.000	0.000
179	B	331	HOH	0	0.016	0.004	51.689	0.000	0.000	0.000	0.000	0.000	0.000
180	B	336	HOH	0	0.034	0.022	24.644	0.002	0.002	0.000	0.000	0.000	0.000
181	B	344	HOH	0	-0.039	-0.024	35.269	-0.001	-0.001	0.000	0.000	0.000	0.000
182	B	352	HOH	0	0.001	0.022	39.831	0.000	0.000	0.000	0.000	0.000	0.000
183	B	367	HOH	0	-0.129	-0.149	41.108	0.000	0.000	0.000	0.000	0.000	0.000
184	B	372	HOH	0	0.019	0.008	55.479	0.000	0.000	0.000	0.000	0.000	0.000
185	B	381	HOH	0	-0.047	-0.035	31.874	0.001	0.001	0.000	0.000	0.000	0.000
186	B	385	HOH	0	-0.033	-0.027	49.348	0.001	0.001	0.000	0.000	0.000	0.000
187	B	389	HOH	0	-0.060	-0.048	29.646	-0.001	-0.001	0.000	0.000	0.000	0.000
188	B	420	HOH	0	-0.021	-0.016	39.357	0.000	0.000	0.000	0.000	0.000	0.000
189	B	431	HOH	0	-0.032	-0.022	49.229	0.000	0.000	0.000	0.000	0.000	0.000
190	B	433	HOH	0	-0.004	-0.010	47.342	0.000	0.000	0.000	0.000	0.000	0.000
191	B	439	HOH	0	0.007	-0.001	51.590	0.000	0.000	0.000	0.000	0.000	0.000
192	B	442	HOH	0	-0.026	-0.020	46.091	0.000	0.000	0.000	0.000	0.000	0.000
193	B	445	HOH	0	-0.029	-0.019	41.421	0.001	0.001	0.000	0.000	0.000	0.000
194	B	449	HOH	0	-0.052	-0.035	40.627	0.000	0.000	0.000	0.000	0.000	0.000
195	B	450	HOH	0	-0.023	-0.025	43.172	0.000	0.000	0.000	0.000	0.000	0.000
196	B	451	HOH	0	0.010	0.009	44.708	0.000	0.000	0.000	0.000	0.000	0.000
197	B	456	HOH	0	-0.031	-0.037	56.139	0.000	0.000	0.000	0.000	0.000	0.000
198	B	461	HOH	0	-0.014	-0.011	48.512	0.000	0.000	0.000	0.000	0.000	0.000
199	B	463	HOH	0	0.038	0.019	39.369	-0.001	-0.001	0.000	0.000	0.000	0.000
200	B	465	HOH	0	0.012	0.007	51.377	0.000	0.000	0.000	0.000	0.000	0.000
201	B	468	HOH	0	-0.059	-0.079	43.605	-0.001	-0.001	0.000	0.000	0.000	0.000
202	B	470	HOH	0	-0.014	-0.012	47.731	0.000	0.000	0.000	0.000	0.000	0.000
203	B	471	HOH	0	-0.001	0.007	31.612	0.001	0.001	0.000	0.000	0.000	0.000

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