FMO DATABASE

FMODB ID: PG5M1

Calculation Name: 3EYE-A-Xray26

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EYE

Chain ID: A

ChEMBL ID:

UniProt ID: Q8XAB8

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	262
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1827296.488895
FMO2-HF: Nuclear repulsion	1759735.773889
FMO2-HF: Total energy	-67560.715006
FMO2-MP2: Total energy	-67757.213453

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:4:ACE)

Summations of interaction energy for fragment #1(A:4: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.
1.07	2.293	-0.014	-0.582	-0.627	-0.001

Interaction energy analysis for fragmet #1(A:4:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : -0.004

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	6	ILE	0	-0.015	0.003	3.832	0.216	1.426	-0.013	-0.579	-0.618	-0.001
4	A	7	LEU	0	-0.002	0.006	5.348	0.357	0.357	0.000	0.000	0.000	0.000
5	A	8	LEU	0	-0.032	-0.005	7.373	0.197	0.197	0.000	0.000	0.000	0.000
6	A	9	THR	0	0.039	0.018	10.315	-0.095	-0.095	0.000	0.000	0.000	0.000
7	A	10	ARG	1	0.778	0.899	12.768	0.084	0.084	0.000	0.000	0.000	0.000
8	A	11	ILE	0	-0.039	-0.012	16.422	-0.012	-0.012	0.000	0.000	0.000	0.000
9	A	12	ASP	-1	-0.688	-0.848	19.544	-0.048	-0.048	0.000	0.000	0.000	0.000
10	A	13	ASN	0	-0.004	-0.020	22.420	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	14	ARG	1	0.863	0.940	25.254	0.044	0.044	0.000	0.000	0.000	0.000
12	A	15	LEU	0	0.001	0.003	21.161	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	16	VAL	0	0.039	0.005	20.149	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	17	HIS	0	-0.085	-0.051	21.875	0.004	0.004	0.000	0.000	0.000	0.000
15	A	18	GLY	0	0.051	0.030	24.806	0.004	0.004	0.000	0.000	0.000	0.000
16	A	19	GLN	0	0.064	0.001	24.107	-0.014	-0.014	0.000	0.000	0.000	0.000
17	A	20	VAL	0	0.005	0.025	21.916	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	21	GLY	0	0.055	0.030	19.891	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	22	VAL	0	-0.028	0.004	19.237	-0.022	-0.022	0.000	0.000	0.000	0.000
20	A	23	THR	0	0.016	-0.001	20.111	-0.015	-0.015	0.000	0.000	0.000	0.000
21	A	24	TRP	0	-0.039	-0.023	15.987	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	25	THR	0	-0.004	-0.008	15.318	-0.025	-0.025	0.000	0.000	0.000	0.000
23	A	26	SER	0	-0.033	-0.003	15.414	-0.041	-0.041	0.000	0.000	0.000	0.000
24	A	27	THR	0	-0.017	-0.003	16.535	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	28	ILE	0	-0.057	-0.020	11.446	0.008	0.008	0.000	0.000	0.000	0.000
26	A	29	GLY	0	0.048	0.031	11.677	-0.049	-0.049	0.000	0.000	0.000	0.000
27	A	30	ALA	0	-0.019	0.010	11.280	-0.103	-0.103	0.000	0.000	0.000	0.000
28	A	31	ASN	0	-0.001	-0.010	12.006	0.013	0.013	0.000	0.000	0.000	0.000
29	A	32	LEU	0	-0.039	-0.010	11.659	0.050	0.050	0.000	0.000	0.000	0.000
30	A	33	LEU	0	0.041	0.030	12.635	-0.052	-0.052	0.000	0.000	0.000	0.000
31	A	34	VAL	0	-0.031	-0.019	12.465	0.012	0.012	0.000	0.000	0.000	0.000
32	A	35	VAL	0	0.029	0.012	15.045	0.022	0.022	0.000	0.000	0.000	0.000
33	A	36	VAL	0	0.035	0.022	14.617	0.002	0.002	0.000	0.000	0.000	0.000
34	A	37	ASP	-1	-0.717	-0.850	17.873	-0.035	-0.035	0.000	0.000	0.000	0.000
35	A	38	ASP	-1	-0.750	-0.882	21.573	-0.057	-0.057	0.000	0.000	0.000	0.000
36	A	39	VAL	0	-0.012	0.010	23.929	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	40	VAL	0	0.023	0.003	24.074	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	41	ALA	0	-0.040	0.003	21.855	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	42	ASN	0	0.016	-0.009	23.885	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	43	ASP	-1	-0.789	-0.860	27.068	-0.050	-0.050	0.000	0.000	0.000	0.000
41	A	44	ASP	-1	-0.853	-0.938	27.347	-0.083	-0.083	0.000	0.000	0.000	0.000
42	A	45	ILE	0	0.024	0.029	28.506	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	46	GLN	0	-0.103	-0.078	28.483	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	47	GLN	0	-0.030	-0.012	24.604	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	48	LYS	1	0.968	1.003	26.440	0.066	0.066	0.000	0.000	0.000	0.000
46	A	49	LEU	0	0.037	0.003	28.515	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	50	MET	0	0.005	0.012	23.410	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	51	GLY	0	0.045	0.031	24.068	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	52	ILE	0	-0.013	0.005	25.128	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	53	THR	0	-0.015	0.001	23.328	0.001	0.001	0.000	0.000	0.000	0.000
51	A	54	ALA	0	-0.017	-0.012	20.973	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	55	GLU	-1	-0.944	-0.969	22.549	-0.153	-0.153	0.000	0.000	0.000	0.000
53	A	56	THR	0	-0.064	-0.035	25.146	0.005	0.005	0.000	0.000	0.000	0.000
54	A	57	TYR	0	-0.045	-0.039	22.603	0.007	0.007	0.000	0.000	0.000	0.000
55	A	58	GLY	0	0.025	0.052	22.209	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	59	PHE	0	-0.020	0.000	17.101	-0.024	-0.024	0.000	0.000	0.000	0.000
57	A	60	GLY	0	0.024	0.009	17.017	0.027	0.027	0.000	0.000	0.000	0.000
58	A	61	ILE	0	-0.019	-0.016	17.103	-0.015	-0.015	0.000	0.000	0.000	0.000
59	A	62	ARG	1	0.863	0.940	15.537	0.316	0.316	0.000	0.000	0.000	0.000
60	A	63	PHE	0	0.083	0.048	18.222	0.000	0.000	0.000	0.000	0.000	0.000
61	A	64	PHE	0	-0.013	-0.007	14.291	0.001	0.001	0.000	0.000	0.000	0.000
62	A	65	THR	0	0.106	0.024	18.957	0.005	0.005	0.000	0.000	0.000	0.000
63	A	66	ILE	0	-0.016	-0.012	17.702	-0.017	-0.017	0.000	0.000	0.000	0.000
64	A	67	GLU	-1	-0.913	-0.941	17.130	-0.046	-0.046	0.000	0.000	0.000	0.000
65	A	68	LYS	1	0.962	0.987	16.985	0.166	0.166	0.000	0.000	0.000	0.000
66	A	69	THR	0	-0.018	-0.030	12.739	-0.037	-0.037	0.000	0.000	0.000	0.000
67	A	70	ILE	0	0.041	0.022	12.797	-0.029	-0.029	0.000	0.000	0.000	0.000
68	A	71	ASN	0	0.029	0.048	13.303	0.018	0.018	0.000	0.000	0.000	0.000
69	A	72	VAL	0	-0.086	-0.054	13.328	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	73	ILE	0	0.000	0.017	8.391	-0.070	-0.070	0.000	0.000	0.000	0.000
71	A	74	GLY	0	0.067	0.030	7.365	-0.197	-0.197	0.000	0.000	0.000	0.000
72	A	75	LYS	1	0.867	0.942	8.325	0.152	0.152	0.000	0.000	0.000	0.000
73	A	76	ALA	0	0.002	0.027	6.966	0.025	0.025	0.000	0.000	0.000	0.000
74	A	77	ALA	0	0.063	0.036	7.532	-0.178	-0.178	0.000	0.000	0.000	0.000
75	A	78	PRO	0	0.073	0.037	6.496	-0.227	-0.227	0.000	0.000	0.000	0.000
76	A	79	HIS	0	-0.004	0.001	7.557	-0.255	-0.255	0.000	0.000	0.000	0.000
77	A	80	GLN	0	-0.043	-0.006	9.139	0.114	0.114	0.000	0.000	0.000	0.000
78	A	81	LYS	1	0.949	0.989	6.853	0.694	0.694	0.000	0.000	0.000	0.000
79	A	82	ILE	0	0.044	0.005	7.592	0.320	0.320	0.000	0.000	0.000	0.000
80	A	83	PHE	0	0.003	0.008	8.916	0.033	0.033	0.000	0.000	0.000	0.000
81	A	84	LEU	0	0.010	0.001	10.238	0.003	0.003	0.000	0.000	0.000	0.000
82	A	85	ILE	0	0.001	0.011	13.078	0.043	0.043	0.000	0.000	0.000	0.000
83	A	86	CYS	0	-0.035	-0.004	15.938	0.000	0.000	0.000	0.000	0.000	0.000
84	A	87	ARG	1	0.840	0.893	18.816	0.054	0.054	0.000	0.000	0.000	0.000
85	A	88	THR	0	0.003	0.007	21.725	0.004	0.004	0.000	0.000	0.000	0.000
86	A	89	PRO	0	0.069	0.014	20.470	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	90	GLN	0	0.015	0.013	20.741	0.002	0.002	0.000	0.000	0.000	0.000
88	A	91	THR	0	0.000	-0.008	17.892	0.008	0.008	0.000	0.000	0.000	0.000
89	A	92	VAL	0	0.025	0.016	15.093	0.001	0.001	0.000	0.000	0.000	0.000
90	A	93	ARG	1	0.814	0.907	16.357	-0.050	-0.050	0.000	0.000	0.000	0.000
91	A	94	LYS	1	0.925	0.966	18.201	0.016	0.016	0.000	0.000	0.000	0.000
92	A	95	LEU	0	0.017	0.006	13.099	0.000	0.000	0.000	0.000	0.000	0.000
93	A	96	VAL	0	-0.014	0.004	13.549	0.020	0.020	0.000	0.000	0.000	0.000
94	A	97	GLU	-1	-0.784	-0.848	14.751	0.095	0.095	0.000	0.000	0.000	0.000
95	A	98	GLY	0	0.015	0.022	15.939	0.003	0.003	0.000	0.000	0.000	0.000
96	A	99	GLY	0	-0.031	-0.006	13.237	-0.016	-0.016	0.000	0.000	0.000	0.000
97	A	100	ILE	0	-0.026	-0.008	8.599	0.044	0.044	0.000	0.000	0.000	0.000
98	A	101	ASP	-1	-0.831	-0.886	6.407	1.265	1.265	0.000	0.000	0.000	0.000
99	A	102	LEU	0	-0.044	-0.007	6.968	0.144	0.144	0.000	0.000	0.000	0.000
100	A	103	LYS	1	0.906	0.962	6.112	-1.236	-1.236	0.000	0.000	0.000	0.000
101	A	104	ASP	-1	-0.796	-0.878	9.204	0.240	0.240	0.000	0.000	0.000	0.000
102	A	105	VAL	0	-0.014	-0.015	11.669	-0.045	-0.045	0.000	0.000	0.000	0.000
103	A	106	ASN	0	-0.012	0.014	14.481	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	107	VAL	0	-0.013	-0.028	16.962	-0.015	-0.015	0.000	0.000	0.000	0.000
105	A	108	GLY	0	0.097	0.038	20.435	0.000	0.000	0.000	0.000	0.000	0.000
106	A	109	ASN	0	-0.063	-0.022	22.406	0.006	0.006	0.000	0.000	0.000	0.000
107	A	110	MET	0	-0.032	0.010	24.439	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	111	HIS	0	0.015	-0.012	27.074	0.000	0.000	0.000	0.000	0.000	0.000
109	A	112	PHE	0	0.009	0.016	30.687	0.002	0.002	0.000	0.000	0.000	0.000
110	A	113	SER	0	0.026	0.013	33.098	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	114	GLU	-1	-0.881	-0.934	35.566	0.004	0.004	0.000	0.000	0.000	0.000
112	A	115	GLY	0	0.027	0.027	37.131	0.001	0.001	0.000	0.000	0.000	0.000
113	A	116	LYS	1	0.725	0.885	29.417	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	117	LYS	1	0.966	0.980	33.585	-0.024	-0.024	0.000	0.000	0.000	0.000
115	A	118	GLN	0	-0.022	0.002	32.396	0.002	0.002	0.000	0.000	0.000	0.000
116	A	119	ILE	0	-0.036	-0.025	26.687	0.003	0.003	0.000	0.000	0.000	0.000
117	A	120	SER	0	0.022	0.001	27.722	0.001	0.001	0.000	0.000	0.000	0.000
118	A	121	SER	0	0.007	-0.007	29.675	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	122	LYS	1	0.854	0.939	27.255	0.019	0.019	0.000	0.000	0.000	0.000
120	A	123	VAL	0	0.036	0.034	25.149	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	124	TYR	0	-0.029	-0.025	28.204	0.004	0.004	0.000	0.000	0.000	0.000
122	A	125	VAL	0	-0.024	-0.012	27.190	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	126	ASP	-1	-0.741	-0.859	29.956	0.018	0.018	0.000	0.000	0.000	0.000
124	A	127	ASP	-1	-0.883	-0.960	30.080	0.036	0.036	0.000	0.000	0.000	0.000
125	A	128	GLN	0	0.003	0.014	26.847	0.004	0.004	0.000	0.000	0.000	0.000
126	A	129	ASP	-1	-0.718	-0.854	26.158	0.022	0.022	0.000	0.000	0.000	0.000
127	A	130	LEU	0	-0.036	-0.020	25.144	0.008	0.008	0.000	0.000	0.000	0.000
128	A	131	THR	0	-0.016	-0.005	25.610	0.010	0.010	0.000	0.000	0.000	0.000
129	A	132	ASP	-1	-0.744	-0.861	22.622	0.058	0.058	0.000	0.000	0.000	0.000
130	A	133	LEU	0	-0.009	-0.005	20.592	0.013	0.013	0.000	0.000	0.000	0.000
131	A	134	ARG	1	0.884	0.936	20.773	-0.047	-0.047	0.000	0.000	0.000	0.000
132	A	135	PHE	0	0.010	0.011	18.705	0.016	0.016	0.000	0.000	0.000	0.000
133	A	136	ILE	0	0.003	0.000	15.817	0.019	0.019	0.000	0.000	0.000	0.000
134	A	137	LYS	1	0.905	0.957	16.946	-0.086	-0.086	0.000	0.000	0.000	0.000
135	A	138	GLN	0	-0.033	-0.019	18.234	0.023	0.023	0.000	0.000	0.000	0.000
136	A	139	ARG	1	0.868	0.955	15.543	-0.177	-0.177	0.000	0.000	0.000	0.000
137	A	140	GLY	0	0.012	0.014	14.795	0.046	0.046	0.000	0.000	0.000	0.000
138	A	141	VAL	0	-0.013	0.012	12.346	0.040	0.040	0.000	0.000	0.000	0.000
139	A	142	ASN	0	-0.048	-0.008	13.209	-0.063	-0.063	0.000	0.000	0.000	0.000
140	A	143	VAL	0	0.007	0.000	14.761	-0.014	-0.014	0.000	0.000	0.000	0.000
141	A	144	PHE	0	-0.023	-0.018	14.533	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	145	ILE	0	0.025	0.020	19.350	-0.011	-0.011	0.000	0.000	0.000	0.000
143	A	146	GLN	0	0.006	-0.013	18.983	0.005	0.005	0.000	0.000	0.000	0.000
144	A	147	ASP	-1	-0.768	-0.820	21.396	-0.034	-0.034	0.000	0.000	0.000	0.000
145	A	148	VAL	0	-0.018	-0.004	21.724	-0.012	-0.012	0.000	0.000	0.000	0.000
146	A	149	PRO	0	0.014	0.003	18.637	0.013	0.013	0.000	0.000	0.000	0.000
147	A	150	GLY	0	0.034	0.022	20.804	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	151	ASP	-1	-0.731	-0.822	23.124	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	152	GLN	0	-0.016	0.000	23.248	0.007	0.007	0.000	0.000	0.000	0.000
150	A	153	LYS	1	0.927	0.994	16.157	-0.077	-0.077	0.000	0.000	0.000	0.000
151	A	154	GLU	-1	-0.740	-0.792	22.678	0.026	0.026	0.000	0.000	0.000	0.000
152	A	155	GLN	0	-0.041	-0.011	20.716	0.013	0.013	0.000	0.000	0.000	0.000
153	A	156	ILE	0	0.032	0.019	22.117	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	157	PRO	0	0.037	0.038	24.790	0.006	0.006	0.000	0.000	0.000	0.000
155	A	158	NME	0	0.030	0.023	27.502	0.004	0.004	0.000	0.000	0.000	0.000
156	A	168	HOH	0	0.012	0.003	26.438	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	169	HOH	0	0.003	-0.007	25.727	0.000	0.000	0.000	0.000	0.000	0.000
158	A	170	HOH	0	0.055	0.033	33.547	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	171	HOH	0	-0.018	-0.018	29.089	0.002	0.002	0.000	0.000	0.000	0.000
160	A	172	HOH	0	-0.010	-0.020	20.667	0.006	0.006	0.000	0.000	0.000	0.000
161	A	173	HOH	0	-0.035	-0.025	35.458	0.001	0.001	0.000	0.000	0.000	0.000
162	A	174	HOH	0	-0.049	-0.036	25.116	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	176	HOH	0	-0.009	-0.001	29.901	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	177	HOH	0	-0.042	-0.045	25.688	0.000	0.000	0.000	0.000	0.000	0.000
165	A	178	HOH	0	0.001	-0.005	29.020	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	180	HOH	0	-0.025	-0.014	20.868	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	181	HOH	0	0.002	-0.009	27.553	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	182	HOH	0	-0.032	-0.033	28.730	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	183	HOH	0	-0.029	-0.026	20.564	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	186	HOH	0	0.016	0.011	30.939	0.001	0.001	0.000	0.000	0.000	0.000
171	A	187	HOH	0	0.012	0.011	29.079	0.000	0.000	0.000	0.000	0.000	0.000
172	A	188	HOH	0	-0.052	-0.072	24.622	0.002	0.002	0.000	0.000	0.000	0.000
173	A	190	HOH	0	0.019	0.011	27.381	0.004	0.004	0.000	0.000	0.000	0.000
174	A	191	HOH	0	-0.057	-0.043	27.248	0.000	0.000	0.000	0.000	0.000	0.000
175	A	192	HOH	0	-0.050	-0.041	24.747	0.000	0.000	0.000	0.000	0.000	0.000
176	A	194	HOH	0	-0.019	-0.024	27.012	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	195	HOH	0	-0.004	0.001	31.763	0.001	0.001	0.000	0.000	0.000	0.000
178	A	196	HOH	0	0.022	0.019	23.366	0.003	0.003	0.000	0.000	0.000	0.000
179	A	197	HOH	0	-0.021	-0.017	8.785	-0.036	-0.036	0.000	0.000	0.000	0.000
180	A	198	HOH	0	0.004	0.005	26.979	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	200	HOH	0	-0.037	-0.027	28.976	0.000	0.000	0.000	0.000	0.000	0.000
182	A	201	HOH	0	0.011	0.006	37.009	0.001	0.001	0.000	0.000	0.000	0.000
183	A	202	HOH	0	0.001	-0.005	24.038	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	203	HOH	0	-0.053	-0.047	11.970	0.016	0.016	0.000	0.000	0.000	0.000
185	A	204	HOH	0	-0.049	-0.036	11.804	0.037	0.037	0.000	0.000	0.000	0.000
186	A	205	HOH	0	0.023	0.012	22.576	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	206	HOH	0	-0.010	-0.012	20.270	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	207	HOH	0	-0.040	-0.027	34.011	0.001	0.001	0.000	0.000	0.000	0.000
189	A	208	HOH	0	-0.009	-0.008	11.101	-0.032	-0.032	0.000	0.000	0.000	0.000
190	A	210	HOH	0	0.037	0.023	18.123	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	211	HOH	0	0.014	0.012	25.176	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	212	HOH	0	0.036	0.022	6.380	-0.020	-0.020	0.000	0.000	0.000	0.000
193	A	213	HOH	0	-0.037	-0.025	25.050	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	215	HOH	0	-0.035	-0.022	15.752	0.009	0.009	0.000	0.000	0.000	0.000
195	A	216	HOH	0	-0.021	-0.025	8.485	0.032	0.032	0.000	0.000	0.000	0.000
196	A	217	HOH	0	0.004	-0.012	20.724	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	218	HOH	0	-0.045	-0.043	34.742	0.000	0.000	0.000	0.000	0.000	0.000
198	A	219	HOH	0	-0.057	-0.038	5.843	-0.116	-0.116	0.000	0.000	0.000	0.000
199	A	220	HOH	0	-0.015	-0.013	24.951	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	222	HOH	0	0.001	-0.011	11.443	-0.049	-0.049	0.000	0.000	0.000	0.000
201	A	223	HOH	0	-0.023	-0.016	28.156	0.000	0.000	0.000	0.000	0.000	0.000
202	A	224	HOH	0	-0.054	-0.028	27.434	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	225	HOH	0	-0.038	-0.043	4.922	0.277	0.277	0.000	0.000	0.000	0.000
204	A	227	HOH	0	0.030	0.035	22.678	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	230	HOH	0	-0.021	-0.012	30.981	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	231	HOH	0	-0.053	-0.037	18.579	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	232	HOH	0	0.016	0.013	29.754	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	233	HOH	0	-0.015	-0.014	28.530	0.001	0.001	0.000	0.000	0.000	0.000
209	A	235	HOH	0	-0.023	-0.016	21.447	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	238	HOH	0	0.007	0.007	20.181	-0.013	-0.013	0.000	0.000	0.000	0.000
211	A	239	HOH	0	-0.015	-0.023	4.403	-0.252	-0.239	-0.001	-0.003	-0.009	0.000
212	A	240	HOH	0	-0.036	-0.039	18.267	0.006	0.006	0.000	0.000	0.000	0.000
213	A	242	HOH	0	-0.018	-0.015	12.333	-0.018	-0.018	0.000	0.000	0.000	0.000
214	A	243	HOH	0	0.015	0.004	16.876	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	244	HOH	0	-0.028	-0.018	16.494	0.009	0.009	0.000	0.000	0.000	0.000
216	A	245	HOH	0	-0.028	-0.015	26.566	0.002	0.002	0.000	0.000	0.000	0.000
217	A	246	HOH	0	0.010	0.016	29.030	0.000	0.000	0.000	0.000	0.000	0.000
218	A	247	HOH	0	0.027	0.023	40.180	0.000	0.000	0.000	0.000	0.000	0.000
219	A	249	HOH	0	-0.036	-0.018	22.488	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	250	HOH	0	-0.009	-0.007	21.383	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	251	HOH	0	-0.032	-0.015	29.055	0.002	0.002	0.000	0.000	0.000	0.000
222	A	252	HOH	0	-0.019	-0.020	34.228	0.001	0.001	0.000	0.000	0.000	0.000
223	A	253	HOH	0	-0.004	-0.007	19.170	0.000	0.000	0.000	0.000	0.000	0.000
224	A	254	HOH	0	-0.042	-0.051	9.877	-0.048	-0.048	0.000	0.000	0.000	0.000
225	A	255	HOH	0	0.029	0.000	18.067	-0.007	-0.007	0.000	0.000	0.000	0.000
226	A	259	HOH	0	-0.005	-0.005	28.553	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	260	HOH	0	-0.014	-0.014	30.347	0.002	0.002	0.000	0.000	0.000	0.000
228	A	262	HOH	0	-0.069	-0.074	28.115	0.002	0.002	0.000	0.000	0.000	0.000
229	A	264	HOH	0	-0.012	-0.017	20.335	0.004	0.004	0.000	0.000	0.000	0.000
230	A	266	HOH	0	-0.037	-0.032	35.262	0.001	0.001	0.000	0.000	0.000	0.000
231	A	269	HOH	0	-0.044	-0.045	25.586	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	271	HOH	0	-0.051	-0.033	13.651	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	273	HOH	0	0.028	0.016	32.988	0.001	0.001	0.000	0.000	0.000	0.000
234	A	274	HOH	0	0.047	0.024	34.871	0.000	0.000	0.000	0.000	0.000	0.000
235	A	275	HOH	0	-0.032	-0.017	10.287	0.021	0.021	0.000	0.000	0.000	0.000
236	A	279	HOH	0	-0.027	-0.020	24.432	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	281	HOH	0	-0.033	-0.027	22.601	0.003	0.003	0.000	0.000	0.000	0.000
238	A	282	HOH	0	-0.045	-0.040	22.409	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	283	HOH	0	-0.047	-0.031	16.758	0.000	0.000	0.000	0.000	0.000	0.000
240	A	285	HOH	0	-0.023	-0.019	28.444	0.002	0.002	0.000	0.000	0.000	0.000
241	A	286	HOH	0	-0.058	-0.036	11.712	0.031	0.031	0.000	0.000	0.000	0.000
242	A	287	HOH	0	-0.003	-0.014	27.986	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	288	HOH	0	0.030	0.021	23.308	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	289	HOH	0	-0.019	-0.012	36.998	0.000	0.000	0.000	0.000	0.000	0.000
245	A	290	HOH	0	-0.006	-0.015	22.371	0.002	0.002	0.000	0.000	0.000	0.000
246	A	291	HOH	0	-0.037	-0.018	26.017	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	292	HOH	0	-0.017	-0.020	37.807	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	293	HOH	0	0.000	-0.009	36.838	0.000	0.000	0.000	0.000	0.000	0.000
249	A	295	HOH	0	-0.053	-0.054	25.422	0.004	0.004	0.000	0.000	0.000	0.000
250	A	299	HOH	0	0.004	-0.006	23.649	0.001	0.001	0.000	0.000	0.000	0.000
251	A	302	HOH	0	-0.029	-0.024	12.775	-0.016	-0.016	0.000	0.000	0.000	0.000
252	A	303	HOH	0	-0.017	-0.022	21.253	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	306	HOH	0	-0.001	0.001	11.713	-0.023	-0.023	0.000	0.000	0.000	0.000
254	A	317	HOH	0	-0.024	-0.025	19.372	0.006	0.006	0.000	0.000	0.000	0.000
255	A	322	HOH	0	-0.003	-0.009	23.379	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	324	HOH	0	-0.030	-0.024	22.705	0.000	0.000	0.000	0.000	0.000	0.000
257	A	325	HOH	0	-0.022	-0.026	26.568	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	327	HOH	0	0.007	0.004	29.202	0.001	0.001	0.000	0.000	0.000	0.000
259	A	330	HOH	0	-0.028	-0.017	15.233	-0.009	-0.009	0.000	0.000	0.000	0.000
260	A	331	HOH	0	0.003	-0.004	32.117	0.000	0.000	0.000	0.000	0.000	0.000
261	A	332	HOH	0	-0.019	-0.013	20.748	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	334	HOH	0	-0.031	-0.015	31.943	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ACE)