FMO DATABASE

FMODB ID: P8N5Y

Calculation Name: 3HWU-A-Xray29

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HWU

Chain ID: A

ChEMBL ID:

UniProt ID: Q46QL5

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	267
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1599915.753048
FMO2-HF: Nuclear repulsion	1534612.643564
FMO2-HF: Total energy	-65303.109484
FMO2-MP2: Total energy	-65488.804298

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:27:ACE)

Summations of interaction energy for fragment #1(A:27: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.
1.425	2.979	-0.014	-0.694	-0.846	-0.001

Interaction energy analysis for fragmet #1(A:27:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.037 / q_NPA : 0.010

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	29	GLU	-1	-0.850	-0.913	3.832	0.021	1.527	-0.013	-0.690	-0.803	-0.001
4	A	30	LEU	0	0.008	0.025	5.556	0.211	0.211	0.000	0.000	0.000	0.000
5	A	31	LYS	1	0.970	0.994	7.047	1.190	1.190	0.000	0.000	0.000	0.000
6	A	32	GLY	0	0.032	0.022	8.444	0.159	0.159	0.000	0.000	0.000	0.000
7	A	33	LYS	1	0.794	0.882	10.917	0.481	0.481	0.000	0.000	0.000	0.000
8	A	34	TYR	0	-0.062	-0.056	8.323	0.036	0.036	0.000	0.000	0.000	0.000
9	A	35	MET	0	0.004	0.018	13.210	-0.061	-0.061	0.000	0.000	0.000	0.000
10	A	36	LYS	1	0.922	0.955	15.207	0.108	0.108	0.000	0.000	0.000	0.000
11	A	37	THR	0	-0.021	-0.023	16.554	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	38	PRO	0	-0.008	-0.021	20.216	0.007	0.007	0.000	0.000	0.000	0.000
13	A	39	THR	0	0.020	0.020	22.807	0.005	0.005	0.000	0.000	0.000	0.000
14	A	40	GLY	0	0.056	0.027	18.945	0.015	0.015	0.000	0.000	0.000	0.000
15	A	41	TYR	0	-0.032	-0.021	13.178	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	42	LEU	0	0.005	0.020	17.101	0.020	0.020	0.000	0.000	0.000	0.000
17	A	43	MET	0	-0.010	-0.011	11.793	-0.022	-0.022	0.000	0.000	0.000	0.000
18	A	44	VAL	0	0.000	0.008	15.724	0.027	0.027	0.000	0.000	0.000	0.000
19	A	45	LEU	0	-0.006	0.000	13.689	-0.043	-0.043	0.000	0.000	0.000	0.000
20	A	46	ARG	1	0.886	0.925	16.246	0.257	0.257	0.000	0.000	0.000	0.000
21	A	47	HIS	0	0.037	0.008	17.960	0.011	0.011	0.000	0.000	0.000	0.000
22	A	48	GLY	0	0.019	0.021	18.096	-0.021	-0.021	0.000	0.000	0.000	0.000
23	A	49	ASP	-1	-0.758	-0.821	14.374	-0.236	-0.236	0.000	0.000	0.000	0.000
24	A	50	ASN	0	0.040	0.026	15.337	0.019	0.019	0.000	0.000	0.000	0.000
25	A	51	VAL	0	0.028	-0.003	15.320	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	52	LEU	0	-0.001	-0.005	16.118	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	53	GLN	0	0.004	0.010	13.380	0.009	0.009	0.000	0.000	0.000	0.000
28	A	54	ASN	0	0.018	-0.006	11.329	-0.029	-0.029	0.000	0.000	0.000	0.000
29	A	55	LEU	0	0.009	0.008	11.639	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	56	GLU	-1	-0.761	-0.854	13.096	0.151	0.151	0.000	0.000	0.000	0.000
31	A	57	GLN	0	-0.007	0.004	5.471	0.004	0.004	0.000	0.000	0.000	0.000
32	A	58	LEU	0	0.006	0.008	8.405	0.037	0.037	0.000	0.000	0.000	0.000
33	A	59	ALA	0	-0.031	-0.014	10.338	0.020	0.020	0.000	0.000	0.000	0.000
34	A	60	ARG	1	0.852	0.884	8.679	-0.417	-0.417	0.000	0.000	0.000	0.000
35	A	61	ASP	-1	-0.778	-0.864	5.128	0.384	0.432	-0.001	-0.004	-0.043	0.000
36	A	62	GLU	-1	-0.820	-0.855	7.304	-0.177	-0.177	0.000	0.000	0.000	0.000
37	A	63	HIS	0	-0.026	-0.003	9.372	-0.035	-0.035	0.000	0.000	0.000	0.000
38	A	64	ILE	0	0.010	0.016	12.692	-0.030	-0.030	0.000	0.000	0.000	0.000
39	A	65	PRO	0	-0.031	0.003	15.316	0.019	0.019	0.000	0.000	0.000	0.000
40	A	66	SER	0	0.026	-0.008	18.608	0.003	0.003	0.000	0.000	0.000	0.000
41	A	67	ALA	0	0.015	0.011	18.886	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	68	SER	0	0.012	0.038	20.831	0.008	0.008	0.000	0.000	0.000	0.000
43	A	69	PHE	0	-0.001	-0.008	20.085	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	70	VAL	0	0.021	0.016	22.480	0.008	0.008	0.000	0.000	0.000	0.000
45	A	71	GLY	0	-0.009	-0.008	22.837	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	72	ILE	0	0.002	0.019	23.769	0.009	0.009	0.000	0.000	0.000	0.000
47	A	73	GLY	0	0.066	0.024	23.565	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	74	PHE	0	-0.003	0.032	24.476	0.009	0.009	0.000	0.000	0.000	0.000
49	A	75	MET	0	-0.029	-0.009	21.843	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	76	SER	0	0.053	0.025	23.616	0.006	0.006	0.000	0.000	0.000	0.000
51	A	77	GLU	-1	-0.896	-0.926	24.373	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	78	ALA	0	0.037	0.021	24.688	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	79	THR	0	-0.001	0.001	25.872	0.001	0.001	0.000	0.000	0.000	0.000
54	A	80	PHE	0	0.001	0.009	26.786	0.002	0.002	0.000	0.000	0.000	0.000
55	A	81	GLY	0	0.043	0.016	29.448	0.002	0.002	0.000	0.000	0.000	0.000
56	A	82	PHE	0	-0.046	-0.007	31.099	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	83	TYR	0	0.025	0.017	32.008	0.003	0.003	0.000	0.000	0.000	0.000
58	A	84	ASP	-1	-0.749	-0.853	34.521	0.020	0.020	0.000	0.000	0.000	0.000
59	A	85	PHE	0	0.034	-0.007	35.766	0.003	0.003	0.000	0.000	0.000	0.000
60	A	86	GLY	0	-0.007	0.017	38.348	0.002	0.002	0.000	0.000	0.000	0.000
61	A	87	ARG	1	0.790	0.886	36.804	-0.024	-0.024	0.000	0.000	0.000	0.000
62	A	88	LYS	1	0.909	0.963	34.572	-0.038	-0.038	0.000	0.000	0.000	0.000
63	A	89	GLN	0	0.018	0.012	32.799	0.001	0.001	0.000	0.000	0.000	0.000
64	A	90	PHE	0	0.014	0.000	28.530	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	91	ASP	-1	-0.831	-0.856	32.574	0.015	0.015	0.000	0.000	0.000	0.000
66	A	92	PRO	0	-0.042	-0.021	30.662	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	93	LYS	1	0.947	0.987	31.538	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	94	THR	0	0.023	-0.003	28.681	0.001	0.001	0.000	0.000	0.000	0.000
69	A	95	TYR	0	-0.049	-0.039	30.062	0.000	0.000	0.000	0.000	0.000	0.000
70	A	96	ARG	1	0.964	0.966	28.541	0.013	0.013	0.000	0.000	0.000	0.000
71	A	97	ASN	0	-0.030	-0.027	29.018	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	98	VAL	0	-0.009	0.011	28.754	0.002	0.002	0.000	0.000	0.000	0.000
73	A	99	GLU	-1	-0.817	-0.906	28.591	-0.062	-0.062	0.000	0.000	0.000	0.000
74	A	100	MET	0	-0.059	-0.022	23.082	0.009	0.009	0.000	0.000	0.000	0.000
75	A	101	ALA	0	0.014	0.004	28.107	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	102	ASN	0	0.040	0.024	28.214	0.003	0.003	0.000	0.000	0.000	0.000
77	A	103	MET	0	-0.014	0.011	20.322	0.006	0.006	0.000	0.000	0.000	0.000
78	A	104	THR	0	-0.024	-0.029	25.859	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	105	GLY	0	0.007	-0.004	23.651	0.004	0.004	0.000	0.000	0.000	0.000
80	A	106	SER	0	-0.023	0.001	22.430	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	107	ILE	0	-0.004	-0.008	15.731	0.004	0.004	0.000	0.000	0.000	0.000
82	A	108	ALA	0	0.001	-0.002	19.492	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	109	TRP	0	-0.057	-0.008	13.040	0.027	0.027	0.000	0.000	0.000	0.000
84	A	110	LYS	1	0.886	0.936	19.684	-0.101	-0.101	0.000	0.000	0.000	0.000
85	A	111	GLU	-1	-0.927	-0.956	20.368	0.132	0.132	0.000	0.000	0.000	0.000
86	A	112	GLY	0	0.026	0.033	18.382	0.017	0.017	0.000	0.000	0.000	0.000
87	A	113	LYS	1	0.865	0.944	12.561	-0.323	-0.323	0.000	0.000	0.000	0.000
88	A	114	PRO	0	0.021	0.021	13.298	-0.023	-0.023	0.000	0.000	0.000	0.000
89	A	115	SER	0	-0.012	-0.015	16.218	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	116	ILE	0	-0.006	-0.009	16.085	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	117	HIS	0	-0.029	0.002	19.953	0.001	0.001	0.000	0.000	0.000	0.000
92	A	118	ALA	0	0.015	-0.006	22.260	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	119	HIS	0	0.012	0.002	24.364	0.001	0.001	0.000	0.000	0.000	0.000
94	A	120	GLY	0	0.010	-0.006	26.780	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	121	THR	0	-0.017	0.003	28.361	0.005	0.005	0.000	0.000	0.000	0.000
96	A	122	VAL	0	-0.037	-0.040	28.745	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	123	THR	0	0.028	0.030	31.482	0.003	0.003	0.000	0.000	0.000	0.000
98	A	124	ASP	-1	-0.699	-0.819	33.172	-0.025	-0.025	0.000	0.000	0.000	0.000
99	A	125	GLY	0	0.037	0.019	35.460	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	126	THR	0	-0.036	-0.022	38.284	0.001	0.001	0.000	0.000	0.000	0.000
101	A	127	PHE	0	-0.025	-0.009	37.939	0.001	0.001	0.000	0.000	0.000	0.000
102	A	128	GLN	0	0.009	0.060	38.805	0.000	0.000	0.000	0.000	0.000	0.000
103	A	129	GLY	0	0.009	0.007	36.053	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	130	ALA	0	-0.015	0.006	34.605	0.003	0.003	0.000	0.000	0.000	0.000
105	A	131	GLY	0	0.027	0.005	31.839	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	132	GLY	0	-0.034	-0.006	31.229	0.003	0.003	0.000	0.000	0.000	0.000
107	A	133	HIS	0	-0.035	-0.032	26.588	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	134	LEU	0	0.017	0.007	23.754	0.000	0.000	0.000	0.000	0.000	0.000
109	A	135	LEU	0	-0.034	-0.015	24.646	0.007	0.007	0.000	0.000	0.000	0.000
110	A	136	GLY	0	0.058	0.026	21.607	0.011	0.011	0.000	0.000	0.000	0.000
111	A	137	LEU	0	-0.021	-0.005	20.872	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	138	THR	0	-0.012	0.003	19.574	0.001	0.001	0.000	0.000	0.000	0.000
113	A	139	VAL	0	0.024	0.019	18.883	0.004	0.004	0.000	0.000	0.000	0.000
114	A	140	GLY	0	0.027	0.009	21.298	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	141	THR	0	-0.018	-0.011	23.118	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	142	GLY	0	0.048	0.026	23.633	0.007	0.007	0.000	0.000	0.000	0.000
117	A	143	SER	0	-0.047	-0.020	20.816	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	144	CYS	0	0.012	0.002	19.399	0.019	0.019	0.000	0.000	0.000	0.000
119	A	145	GLU	-1	-0.851	-0.888	19.285	-0.121	-0.121	0.000	0.000	0.000	0.000
120	A	146	ILE	0	0.001	-0.016	16.971	0.018	0.018	0.000	0.000	0.000	0.000
121	A	147	THR	0	0.005	-0.003	19.193	-0.018	-0.018	0.000	0.000	0.000	0.000
122	A	148	VAL	0	-0.007	-0.011	16.683	0.015	0.015	0.000	0.000	0.000	0.000
123	A	149	THR	0	0.020	0.015	19.822	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	150	VAL	0	0.000	0.010	17.124	0.009	0.009	0.000	0.000	0.000	0.000
125	A	151	TYR	0	-0.017	-0.022	20.295	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	152	PRO	0	0.029	0.015	20.944	0.008	0.008	0.000	0.000	0.000	0.000
127	A	153	GLN	0	0.068	0.025	22.179	0.011	0.011	0.000	0.000	0.000	0.000
128	A	154	ARG	1	0.879	0.936	16.154	-0.175	-0.175	0.000	0.000	0.000	0.000
129	A	155	LEU	0	-0.039	-0.002	21.635	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	156	ASP	-1	-0.680	-0.784	21.962	0.130	0.130	0.000	0.000	0.000	0.000
131	A	157	ARG	1	0.825	0.898	21.949	-0.070	-0.070	0.000	0.000	0.000	0.000
132	A	158	PHE	0	-0.026	0.000	25.746	0.010	0.010	0.000	0.000	0.000	0.000
133	A	159	VAL	0	0.017	0.002	28.662	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	160	ASP	-1	-0.789	-0.886	31.398	0.036	0.036	0.000	0.000	0.000	0.000
135	A	161	PRO	0	-0.035	-0.033	34.520	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	162	GLU	-1	-0.915	-0.945	37.306	0.027	0.027	0.000	0.000	0.000	0.000
137	A	163	ILE	0	-0.022	-0.008	34.533	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	164	GLN	0	-0.081	-0.035	35.387	0.002	0.002	0.000	0.000	0.000	0.000
139	A	165	ALA	0	0.046	0.013	32.363	0.000	0.000	0.000	0.000	0.000	0.000
140	A	166	ASN	0	0.028	0.026	27.378	0.005	0.005	0.000	0.000	0.000	0.000
141	A	167	VAL	0	0.017	0.025	29.543	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	168	LEU	0	-0.022	-0.004	24.579	0.006	0.006	0.000	0.000	0.000	0.000
143	A	169	GLY	0	0.046	0.040	27.368	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	170	LEU	0	-0.001	-0.012	27.673	0.002	0.002	0.000	0.000	0.000	0.000
145	A	171	PRO	0	-0.008	-0.003	28.284	0.001	0.001	0.000	0.000	0.000	0.000
146	A	172	NME	0	0.041	0.028	30.793	0.000	0.000	0.000	0.000	0.000	0.000
147	A	1	HOH	0	0.000	0.002	23.320	0.002	0.002	0.000	0.000	0.000	0.000
148	A	2	HOH	0	-0.033	-0.021	23.373	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	3	HOH	0	0.000	0.001	29.666	0.000	0.000	0.000	0.000	0.000	0.000
150	A	4	HOH	0	-0.028	-0.021	19.995	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	5	HOH	0	-0.012	-0.010	25.754	0.001	0.001	0.000	0.000	0.000	0.000
152	A	7	HOH	0	0.001	0.001	33.610	0.000	0.000	0.000	0.000	0.000	0.000
153	A	8	HOH	0	-0.064	-0.042	23.086	0.000	0.000	0.000	0.000	0.000	0.000
154	A	9	HOH	0	0.009	-0.012	23.953	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	11	HOH	0	0.003	0.004	24.866	0.001	0.001	0.000	0.000	0.000	0.000
156	A	12	HOH	0	0.008	-0.001	32.385	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	13	HOH	0	0.013	0.009	23.783	0.002	0.002	0.000	0.000	0.000	0.000
158	A	14	HOH	0	0.016	0.008	20.745	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	15	HOH	0	0.005	0.011	27.503	0.001	0.001	0.000	0.000	0.000	0.000
160	A	17	HOH	0	0.025	0.021	36.013	0.001	0.001	0.000	0.000	0.000	0.000
161	A	18	HOH	0	0.029	0.019	23.544	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	19	HOH	0	0.020	0.017	13.526	0.003	0.003	0.000	0.000	0.000	0.000
163	A	20	HOH	0	-0.024	-0.024	25.746	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	21	HOH	0	-0.006	0.002	20.743	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	23	HOH	0	-0.023	-0.026	31.155	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	24	HOH	0	-0.035	-0.033	19.489	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	25	HOH	0	0.023	0.016	24.280	0.001	0.001	0.000	0.000	0.000	0.000
168	A	26	HOH	0	-0.013	-0.020	40.288	0.001	0.001	0.000	0.000	0.000	0.000
169	A	174	HOH	0	0.011	0.002	27.166	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	175	HOH	0	0.021	0.019	33.951	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	176	HOH	0	0.007	0.004	15.646	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	177	HOH	0	0.007	0.006	11.776	0.030	0.030	0.000	0.000	0.000	0.000
173	A	178	HOH	0	-0.028	-0.018	15.732	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	179	HOH	0	-0.009	-0.023	15.086	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	180	HOH	0	-0.006	-0.003	18.042	0.001	0.001	0.000	0.000	0.000	0.000
176	A	181	HOH	0	-0.015	-0.026	12.144	-0.018	-0.018	0.000	0.000	0.000	0.000
177	A	183	HOH	0	-0.039	-0.038	34.955	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	185	HOH	0	-0.026	-0.022	36.986	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	186	HOH	0	-0.021	-0.021	21.957	0.003	0.003	0.000	0.000	0.000	0.000
180	A	187	HOH	0	-0.001	-0.004	38.529	0.000	0.000	0.000	0.000	0.000	0.000
181	A	188	HOH	0	-0.001	0.000	26.579	0.003	0.003	0.000	0.000	0.000	0.000
182	A	189	HOH	0	-0.013	-0.004	15.741	0.008	0.008	0.000	0.000	0.000	0.000
183	A	191	HOH	0	0.001	-0.002	17.535	0.003	0.003	0.000	0.000	0.000	0.000
184	A	192	HOH	0	-0.025	-0.039	33.559	0.001	0.001	0.000	0.000	0.000	0.000
185	A	193	HOH	0	-0.021	-0.015	14.402	0.000	0.000	0.000	0.000	0.000	0.000
186	A	194	HOH	0	0.027	0.033	21.686	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	195	HOH	0	-0.011	-0.006	41.107	0.000	0.000	0.000	0.000	0.000	0.000
188	A	197	HOH	0	-0.075	-0.067	31.191	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	198	HOH	0	0.026	0.018	30.115	0.000	0.000	0.000	0.000	0.000	0.000
190	A	199	HOH	0	-0.060	-0.040	37.899	0.000	0.000	0.000	0.000	0.000	0.000
191	A	200	HOH	0	-0.015	-0.015	22.031	0.005	0.005	0.000	0.000	0.000	0.000
192	A	201	HOH	0	0.004	-0.015	20.724	0.008	0.008	0.000	0.000	0.000	0.000
193	A	203	HOH	0	-0.018	-0.013	27.638	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	204	HOH	0	-0.006	0.001	20.138	0.006	0.006	0.000	0.000	0.000	0.000
195	A	205	HOH	0	-0.002	-0.001	9.690	0.004	0.004	0.000	0.000	0.000	0.000
196	A	206	HOH	0	-0.032	-0.028	33.183	0.002	0.002	0.000	0.000	0.000	0.000
197	A	207	HOH	0	-0.033	-0.047	23.573	0.004	0.004	0.000	0.000	0.000	0.000
198	A	208	HOH	0	-0.027	-0.022	14.273	0.011	0.011	0.000	0.000	0.000	0.000
199	A	209	HOH	0	-0.040	-0.023	31.704	0.001	0.001	0.000	0.000	0.000	0.000
200	A	210	HOH	0	0.013	0.028	36.883	0.000	0.000	0.000	0.000	0.000	0.000
201	A	211	HOH	0	0.034	0.022	29.032	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	212	HOH	0	-0.030	-0.028	37.756	0.001	0.001	0.000	0.000	0.000	0.000
203	A	214	HOH	0	-0.002	0.016	10.418	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	215	HOH	0	-0.040	-0.022	38.861	0.000	0.000	0.000	0.000	0.000	0.000
205	A	216	HOH	0	0.014	0.009	39.454	0.000	0.000	0.000	0.000	0.000	0.000
206	A	217	HOH	0	-0.070	-0.064	15.292	0.006	0.006	0.000	0.000	0.000	0.000
207	A	218	HOH	0	-0.013	-0.012	12.066	0.019	0.019	0.000	0.000	0.000	0.000
208	A	219	HOH	0	-0.016	-0.017	11.986	0.045	0.045	0.000	0.000	0.000	0.000
209	A	220	HOH	0	0.033	0.020	33.320	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	221	HOH	0	-0.042	-0.027	24.084	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	222	HOH	0	-0.046	-0.025	32.378	0.000	0.000	0.000	0.000	0.000	0.000
212	A	223	HOH	0	-0.039	-0.028	16.250	0.015	0.015	0.000	0.000	0.000	0.000
213	A	226	HOH	0	0.009	0.029	35.351	0.000	0.000	0.000	0.000	0.000	0.000
214	A	227	HOH	0	-0.057	-0.044	20.008	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	229	HOH	0	-0.007	-0.017	30.571	0.000	0.000	0.000	0.000	0.000	0.000
216	A	230	HOH	0	-0.009	-0.014	26.062	0.003	0.003	0.000	0.000	0.000	0.000
217	A	231	HOH	0	-0.014	0.006	38.638	0.001	0.001	0.000	0.000	0.000	0.000
218	A	232	HOH	0	-0.040	-0.029	5.486	-0.191	-0.191	0.000	0.000	0.000	0.000
219	A	233	HOH	0	-0.057	-0.074	21.457	0.002	0.002	0.000	0.000	0.000	0.000
220	A	234	HOH	0	-0.033	-0.032	21.521	0.007	0.007	0.000	0.000	0.000	0.000
221	A	236	HOH	0	0.035	0.021	30.264	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	237	HOH	0	0.003	0.012	12.307	0.030	0.030	0.000	0.000	0.000	0.000
223	A	238	HOH	0	-0.007	-0.008	23.969	0.004	0.004	0.000	0.000	0.000	0.000
224	A	239	HOH	0	-0.040	-0.024	15.027	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	240	HOH	0	0.003	-0.001	24.646	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	241	HOH	0	0.064	0.055	32.403	0.000	0.000	0.000	0.000	0.000	0.000
227	A	242	HOH	0	-0.053	-0.043	37.861	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	243	HOH	0	-0.047	-0.036	16.013	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	244	HOH	0	-0.028	-0.018	25.116	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	245	HOH	0	-0.031	-0.027	39.294	0.000	0.000	0.000	0.000	0.000	0.000
231	A	246	HOH	0	-0.004	0.005	21.245	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	247	HOH	0	-0.003	0.002	15.812	-0.014	-0.014	0.000	0.000	0.000	0.000
233	A	249	HOH	0	-0.012	-0.022	34.457	0.000	0.000	0.000	0.000	0.000	0.000
234	A	251	HOH	0	-0.005	-0.005	27.848	0.002	0.002	0.000	0.000	0.000	0.000
235	A	252	HOH	0	0.001	0.002	18.037	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	253	HOH	0	-0.024	-0.020	42.336	0.000	0.000	0.000	0.000	0.000	0.000
237	A	254	HOH	0	-0.032	-0.032	20.191	0.005	0.005	0.000	0.000	0.000	0.000
238	A	255	HOH	0	-0.045	-0.039	9.235	0.052	0.052	0.000	0.000	0.000	0.000
239	A	256	HOH	0	0.033	0.002	12.930	0.009	0.009	0.000	0.000	0.000	0.000
240	A	257	HOH	0	0.011	0.011	11.487	0.033	0.033	0.000	0.000	0.000	0.000
241	A	262	HOH	0	-0.014	-0.015	22.416	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	263	HOH	0	0.021	0.013	20.801	0.003	0.003	0.000	0.000	0.000	0.000
243	A	264	HOH	0	0.005	0.021	17.659	-0.011	-0.011	0.000	0.000	0.000	0.000
244	A	265	HOH	0	-0.043	-0.035	24.090	0.001	0.001	0.000	0.000	0.000	0.000
245	A	266	HOH	0	0.019	0.015	20.579	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	267	HOH	0	-0.029	-0.017	37.834	0.001	0.001	0.000	0.000	0.000	0.000
247	A	268	HOH	0	0.023	0.013	27.900	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	269	HOH	0	-0.036	-0.028	32.838	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	270	HOH	0	-0.001	0.006	21.265	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	271	HOH	0	-0.015	-0.015	18.858	-0.008	-0.008	0.000	0.000	0.000	0.000
251	A	273	HOH	0	-0.013	-0.015	15.606	-0.011	-0.011	0.000	0.000	0.000	0.000
252	A	275	HOH	0	-0.014	-0.021	29.024	0.001	0.001	0.000	0.000	0.000	0.000
253	A	276	HOH	0	-0.039	-0.018	10.527	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	277	HOH	0	-0.012	-0.005	17.692	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	278	HOH	0	-0.054	-0.044	14.334	0.021	0.021	0.000	0.000	0.000	0.000
256	A	279	HOH	0	-0.052	-0.032	23.861	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	280	HOH	0	-0.024	-0.016	17.556	0.005	0.005	0.000	0.000	0.000	0.000
258	A	281	HOH	0	-0.016	-0.021	5.048	-0.142	-0.142	0.000	0.000	0.000	0.000
259	A	284	HOH	0	-0.042	-0.027	7.229	-0.015	-0.015	0.000	0.000	0.000	0.000
260	A	285	HOH	0	-0.053	-0.041	43.141	0.000	0.000	0.000	0.000	0.000	0.000
261	A	286	HOH	0	-0.026	-0.019	31.345	0.002	0.002	0.000	0.000	0.000	0.000
262	A	288	HOH	0	-0.029	-0.043	40.346	0.001	0.001	0.000	0.000	0.000	0.000
263	A	290	HOH	0	0.018	0.052	23.085	0.003	0.003	0.000	0.000	0.000	0.000
264	A	292	HOH	0	-0.064	-0.071	44.305	0.000	0.000	0.000	0.000	0.000	0.000
265	A	295	HOH	0	0.037	0.045	38.101	0.000	0.000	0.000	0.000	0.000	0.000
266	A	299	HOH	0	0.020	0.010	9.901	-0.026	-0.026	0.000	0.000	0.000	0.000
267	A	302	HOH	0	-0.031	-0.040	36.400	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:27:ACE)