FMO DATABASE

FMODB ID: XNNGQ

Calculation Name: 3B79-A-Xray21

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3B79

Chain ID: A

ChEMBL ID:

UniProt ID: Q87FE3

Base Structure: X-ray

Registration Date: 2018-06-07

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	231
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1318094.754172
FMO2-HF: Nuclear repulsion	1262210.779404
FMO2-HF: Total energy	-55883.974768
FMO2-MP2: Total energy	-56044.428315

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.
1.001	1.614	-0.01	-0.255	-0.348	0

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 : 0.004 / q_NPA : -0.009

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	1	MET	0	-0.024	0.016	3.843	1.407	2.020	-0.010	-0.255	-0.348
4	A	2	LYS	1	1.026	1.000	6.140	0.302	0.302	0.000	0.000	0.000
5	A	3	ASP	-1	-0.727	-0.827	9.747	-0.062	-0.062	0.000	0.000	0.000
6	A	4	PRO	0	0.084	0.045	12.302	-0.014	-0.014	0.000	0.000	0.000
7	A	5	LEU	0	0.000	0.008	14.361	0.018	0.018	0.000	0.000	0.000
8	A	6	LEU	0	-0.042	-0.015	10.677	0.024	0.024	0.000	0.000	0.000
9	A	7	ASN	0	0.037	0.008	10.333	-0.089	-0.089	0.000	0.000	0.000
10	A	8	SER	0	0.035	0.015	12.273	0.021	0.021	0.000	0.000	0.000
11	A	9	LEU	0	-0.036	-0.012	15.857	0.023	0.023	0.000	0.000	0.000
12	A	10	ILE	0	-0.023	-0.012	10.843	0.034	0.034	0.000	0.000	0.000
13	A	11	TYR	0	0.071	0.035	14.066	0.036	0.036	0.000	0.000	0.000
14	A	12	VAL	0	0.032	0.008	15.422	0.025	0.025	0.000	0.000	0.000
15	A	13	SER	0	-0.014	-0.010	16.437	0.023	0.023	0.000	0.000	0.000
16	A	14	ARG	1	0.805	0.907	12.630	0.005	0.005	0.000	0.000	0.000
17	A	15	TYR	0	0.018	0.016	17.188	0.010	0.010	0.000	0.000	0.000
18	A	16	TYR	0	-0.044	-0.015	20.112	0.012	0.012	0.000	0.000	0.000
19	A	17	GLY	0	0.005	0.010	20.169	0.010	0.010	0.000	0.000	0.000
20	A	18	LEU	0	-0.070	-0.018	19.730	0.014	0.014	0.000	0.000	0.000
21	A	19	ALA	0	0.021	0.021	16.295	-0.011	-0.011	0.000	0.000	0.000
22	A	20	ASN	0	-0.048	-0.051	14.989	0.017	0.017	0.000	0.000	0.000
23	A	21	SER	0	0.093	0.038	11.478	-0.030	-0.030	0.000	0.000	0.000
24	A	22	PRO	0	0.073	0.005	8.186	-0.026	-0.026	0.000	0.000	0.000
25	A	23	GLU	-1	-0.896	-0.944	11.234	0.387	0.387	0.000	0.000	0.000
26	A	24	ALA	0	0.021	0.026	12.857	-0.032	-0.032	0.000	0.000	0.000
27	A	25	LEU	0	-0.012	0.003	14.436	-0.023	-0.023	0.000	0.000	0.000
28	A	26	VAL	0	0.009	-0.003	13.800	-0.024	-0.024	0.000	0.000	0.000
29	A	27	ASN	0	0.024	0.030	16.541	0.007	0.007	0.000	0.000	0.000
30	A	28	GLY	0	0.033	0.013	18.430	-0.015	-0.015	0.000	0.000	0.000
31	A	29	LEU	0	-0.090	-0.031	19.118	-0.015	-0.015	0.000	0.000	0.000
32	A	30	PRO	0	0.009	0.004	20.150	0.006	0.006	0.000	0.000	0.000
33	A	31	LEU	0	0.014	0.007	15.114	-0.013	-0.013	0.000	0.000	0.000
34	A	32	SER	0	-0.024	-0.031	19.257	0.011	0.011	0.000	0.000	0.000
35	A	33	ASP	-1	-0.930	-0.961	17.386	-0.112	-0.112	0.000	0.000	0.000
36	A	34	GLY	0	0.016	0.016	14.448	-0.020	-0.020	0.000	0.000	0.000
37	A	35	LYS	1	0.926	0.981	13.589	0.236	0.236	0.000	0.000	0.000
38	A	36	LEU	0	0.014	-0.003	15.654	0.026	0.026	0.000	0.000	0.000
39	A	37	THR	0	0.024	0.016	17.704	-0.019	-0.019	0.000	0.000	0.000
40	A	38	PRO	0	0.077	0.016	21.015	0.008	0.008	0.000	0.000	0.000
41	A	39	PHE	0	0.032	0.020	23.551	0.007	0.007	0.000	0.000	0.000
42	A	40	LEU	0	-0.020	-0.017	20.227	0.009	0.009	0.000	0.000	0.000
43	A	41	LEU	0	0.025	0.035	19.164	0.009	0.009	0.000	0.000	0.000
44	A	42	PRO	0	-0.023	0.000	21.679	0.006	0.006	0.000	0.000	0.000
45	A	43	ARG	1	0.935	0.953	23.575	0.008	0.008	0.000	0.000	0.000
46	A	44	ALA	0	0.041	0.025	18.087	0.009	0.009	0.000	0.000	0.000
47	A	45	ALA	0	0.001	-0.012	19.796	0.006	0.006	0.000	0.000	0.000
48	A	46	GLU	-1	-0.808	-0.823	21.469	0.033	0.033	0.000	0.000	0.000
49	A	47	ARG	1	0.862	0.939	19.571	-0.039	-0.039	0.000	0.000	0.000
50	A	48	ALA	0	0.022	0.024	18.640	0.013	0.013	0.000	0.000	0.000
51	A	49	GLY	0	-0.006	0.026	19.973	0.002	0.002	0.000	0.000	0.000
52	A	50	LEU	0	-0.024	-0.016	20.233	-0.005	-0.005	0.000	0.000	0.000
53	A	51	VAL	0	-0.007	-0.009	24.108	0.005	0.005	0.000	0.000	0.000
54	A	52	ALA	0	0.016	0.011	23.541	-0.006	-0.006	0.000	0.000	0.000
55	A	53	LYS	1	0.947	0.977	25.685	0.037	0.037	0.000	0.000	0.000
56	A	54	GLU	-1	-0.874	-0.922	27.492	-0.068	-0.068	0.000	0.000	0.000
57	A	55	ASN	0	-0.040	-0.020	28.749	0.010	0.010	0.000	0.000	0.000
58	A	56	ARG	1	0.931	0.946	30.623	0.045	0.045	0.000	0.000	0.000
59	A	57	ALA	0	0.025	0.022	32.511	0.005	0.005	0.000	0.000	0.000
60	A	58	GLU	-1	-0.847	-0.914	32.497	-0.061	-0.061	0.000	0.000	0.000
61	A	59	LEU	0	0.070	0.034	28.159	0.003	0.003	0.000	0.000	0.000
62	A	60	GLU	-1	-0.772	-0.851	31.802	-0.070	-0.070	0.000	0.000	0.000
63	A	61	LYS	1	0.868	0.945	34.493	0.056	0.056	0.000	0.000	0.000
64	A	62	ILE	0	-0.033	0.013	28.972	0.005	0.005	0.000	0.000	0.000
65	A	63	SER	0	0.060	0.039	32.671	-0.002	-0.002	0.000	0.000	0.000
66	A	64	SER	0	0.135	0.042	30.910	-0.002	-0.002	0.000	0.000	0.000
67	A	65	LEU	0	-0.059	-0.019	30.486	-0.002	-0.002	0.000	0.000	0.000
68	A	66	ILE	0	-0.067	-0.021	29.073	0.003	0.003	0.000	0.000	0.000
69	A	67	LEU	0	-0.077	0.009	26.283	-0.002	-0.002	0.000	0.000	0.000
70	A	68	PRO	0	0.023	0.020	21.956	0.006	0.006	0.000	0.000	0.000
71	A	69	ALA	0	-0.020	0.009	24.127	0.011	0.011	0.000	0.000	0.000
72	A	70	ILE	0	-0.009	0.000	19.198	-0.013	-0.013	0.000	0.000	0.000
73	A	71	LEU	0	0.004	0.002	22.142	0.017	0.017	0.000	0.000	0.000
74	A	72	VAL	0	-0.010	-0.010	22.035	-0.016	-0.016	0.000	0.000	0.000
75	A	73	LEU	0	0.018	0.018	20.540	0.014	0.014	0.000	0.000	0.000
76	A	74	LYS	1	0.884	0.946	23.733	0.109	0.109	0.000	0.000	0.000
77	A	75	GLY	0	0.012	0.004	23.111	-0.014	-0.014	0.000	0.000	0.000
78	A	76	GLY	0	-0.057	-0.021	21.118	-0.010	-0.010	0.000	0.000	0.000
79	A	77	ASP	-1	-0.696	-0.828	17.499	-0.295	-0.295	0.000	0.000	0.000
80	A	78	SER	0	-0.056	-0.039	17.357	0.030	0.030	0.000	0.000	0.000
81	A	79	CYS	0	0.028	0.043	17.844	-0.030	-0.030	0.000	0.000	0.000
82	A	80	VAL	0	-0.028	-0.002	17.406	0.029	0.029	0.000	0.000	0.000
83	A	81	LEU	0	0.017	0.021	20.058	-0.009	-0.009	0.000	0.000	0.000
84	A	82	ASN	0	0.028	-0.018	19.997	-0.001	-0.001	0.000	0.000	0.000
85	A	83	SER	0	0.005	-0.007	23.939	0.015	0.015	0.000	0.000	0.000
86	A	84	ILE	0	0.024	0.013	27.170	-0.009	-0.009	0.000	0.000	0.000
87	A	85	ASN	0	0.064	0.059	29.974	0.012	0.012	0.000	0.000	0.000
88	A	86	MET	0	0.003	-0.020	32.581	-0.005	-0.005	0.000	0.000	0.000
89	A	87	GLU	-1	-0.990	-0.969	35.549	-0.054	-0.054	0.000	0.000	0.000
90	A	88	THR	0	0.034	0.003	32.334	0.001	0.001	0.000	0.000	0.000
91	A	89	ARG	1	0.908	0.971	33.522	0.071	0.071	0.000	0.000	0.000
92	A	90	GLU	-1	-0.777	-0.824	28.209	-0.127	-0.127	0.000	0.000	0.000
93	A	91	ALA	0	-0.019	-0.007	26.360	0.009	0.009	0.000	0.000	0.000
94	A	92	GLU	-1	-0.780	-0.859	22.540	-0.158	-0.158	0.000	0.000	0.000
95	A	93	VAL	0	0.034	0.006	20.309	0.011	0.011	0.000	0.000	0.000
96	A	94	THR	0	-0.014	-0.010	15.074	-0.009	-0.009	0.000	0.000	0.000
97	A	95	THR	0	0.050	0.021	15.966	0.015	0.015	0.000	0.000	0.000
98	A	96	LEU	0	-0.026	-0.013	10.341	-0.047	-0.047	0.000	0.000	0.000
99	A	97	GLU	-1	-0.819	-0.901	11.069	-0.588	-0.588	0.000	0.000	0.000
100	A	98	SER	0	-0.007	0.006	12.177	-0.079	-0.079	0.000	0.000	0.000
101	A	99	GLY	0	-0.012	0.015	10.552	-0.016	-0.016	0.000	0.000	0.000
102	A	100	MET	0	-0.051	-0.042	10.644	0.133	0.133	0.000	0.000	0.000
103	A	101	VAL	0	0.000	0.008	13.055	0.069	0.069	0.000	0.000	0.000
104	A	102	PRO	0	-0.032	0.009	15.839	-0.025	-0.025	0.000	0.000	0.000
105	A	103	ILE	0	0.030	0.025	18.073	0.000	0.000	0.000	0.000	0.000
106	A	104	SER	0	-0.016	-0.014	20.730	0.011	0.011	0.000	0.000	0.000
107	A	105	ILE	0	-0.032	-0.006	22.356	-0.013	-0.013	0.000	0.000	0.000
108	A	106	PRO	0	0.078	0.050	25.316	0.012	0.012	0.000	0.000	0.000
109	A	107	LEU	0	-0.026	-0.025	28.161	-0.005	-0.005	0.000	0.000	0.000
110	A	108	GLU	-1	-0.873	-0.912	30.058	-0.099	-0.099	0.000	0.000	0.000
111	A	109	ASP	-1	-0.750	-0.847	26.143	-0.138	-0.138	0.000	0.000	0.000
112	A	110	LEU	0	0.003	0.003	24.214	-0.005	-0.005	0.000	0.000	0.000
113	A	111	LEU	0	-0.047	-0.030	26.995	0.002	0.002	0.000	0.000	0.000
114	A	112	GLU	-1	-0.864	-0.928	29.068	-0.095	-0.095	0.000	0.000	0.000
115	A	113	GLN	0	0.036	0.021	24.257	0.000	0.000	0.000	0.000	0.000
116	A	114	TYR	0	-0.032	-0.005	26.224	-0.001	-0.001	0.000	0.000	0.000
117	A	115	THR	0	-0.043	-0.040	26.431	0.012	0.012	0.000	0.000	0.000
118	A	116	GLY	0	-0.024	-0.004	29.008	0.008	0.008	0.000	0.000	0.000
119	A	117	ARG	1	0.829	0.901	27.288	0.087	0.087	0.000	0.000	0.000
120	A	118	TYR	0	0.036	-0.003	26.011	-0.009	-0.009	0.000	0.000	0.000
121	A	119	PHE	0	0.001	-0.005	23.835	0.011	0.011	0.000	0.000	0.000
122	A	120	LEU	0	0.016	0.017	25.538	-0.006	-0.006	0.000	0.000	0.000
123	A	121	VAL	0	-0.020	-0.023	22.138	0.007	0.007	0.000	0.000	0.000
124	A	122	LYS	1	0.977	1.004	25.449	0.021	0.021	0.000	0.000	0.000
125	A	123	LYS	1	0.950	0.977	25.467	-0.002	-0.002	0.000	0.000	0.000
126	A	124	GLN	0	-0.049	-0.030	26.073	-0.001	-0.001	0.000	0.000	0.000
127	A	125	NME	0	0.024	0.022	28.574	0.002	0.002	0.000	0.000	0.000
128	A	127	HOH	0	0.003	-0.013	25.641	0.001	0.001	0.000	0.000	0.000
129	A	128	HOH	0	-0.037	-0.042	34.878	0.001	0.001	0.000	0.000	0.000
130	A	129	HOH	0	-0.027	-0.024	20.127	-0.005	-0.005	0.000	0.000	0.000
131	A	130	HOH	0	-0.004	-0.005	15.385	-0.022	-0.022	0.000	0.000	0.000
132	A	131	HOH	0	0.001	0.002	37.238	-0.001	-0.001	0.000	0.000	0.000
133	A	132	HOH	0	0.018	0.017	25.494	0.003	0.003	0.000	0.000	0.000
134	A	134	HOH	0	-0.027	-0.021	18.651	0.005	0.005	0.000	0.000	0.000
135	A	135	HOH	0	0.029	0.018	28.779	0.000	0.000	0.000	0.000	0.000
136	A	136	HOH	0	-0.015	-0.017	24.971	0.001	0.001	0.000	0.000	0.000
137	A	137	HOH	0	-0.040	-0.039	32.115	-0.001	-0.001	0.000	0.000	0.000
138	A	138	HOH	0	-0.007	-0.019	24.730	0.001	0.001	0.000	0.000	0.000
139	A	139	HOH	0	-0.002	-0.002	25.478	-0.002	-0.002	0.000	0.000	0.000
140	A	140	HOH	0	0.008	0.001	32.785	0.000	0.000	0.000	0.000	0.000
141	A	141	HOH	0	-0.016	-0.019	15.888	-0.007	-0.007	0.000	0.000	0.000
142	A	142	HOH	0	-0.057	-0.043	20.643	0.001	0.001	0.000	0.000	0.000
143	A	143	HOH	0	-0.047	-0.037	28.062	0.002	0.002	0.000	0.000	0.000
144	A	144	HOH	0	-0.036	-0.021	33.342	0.002	0.002	0.000	0.000	0.000
145	A	145	HOH	0	0.031	0.025	35.724	-0.001	-0.001	0.000	0.000	0.000
146	A	146	HOH	0	0.000	-0.002	32.026	0.002	0.002	0.000	0.000	0.000
147	A	147	HOH	0	-0.040	-0.027	15.836	0.013	0.013	0.000	0.000	0.000
148	A	148	HOH	0	0.003	0.000	35.722	0.001	0.001	0.000	0.000	0.000
149	A	149	HOH	0	-0.029	-0.021	23.952	0.004	0.004	0.000	0.000	0.000
150	A	150	HOH	0	-0.061	-0.051	27.315	-0.002	-0.002	0.000	0.000	0.000
151	A	151	HOH	0	0.033	0.020	9.699	0.048	0.048	0.000	0.000	0.000
152	A	153	HOH	0	-0.013	-0.014	22.813	-0.003	-0.003	0.000	0.000	0.000
153	A	154	HOH	0	0.032	0.025	33.213	-0.001	-0.001	0.000	0.000	0.000
154	A	155	HOH	0	-0.024	-0.020	31.569	0.001	0.001	0.000	0.000	0.000
155	A	157	HOH	0	0.029	0.042	16.283	-0.011	-0.011	0.000	0.000	0.000
156	A	158	HOH	0	-0.043	-0.039	15.101	-0.016	-0.016	0.000	0.000	0.000
157	A	159	HOH	0	-0.043	-0.032	8.469	0.018	0.018	0.000	0.000	0.000
158	A	160	HOH	0	-0.071	-0.061	12.619	0.010	0.010	0.000	0.000	0.000
159	A	161	HOH	0	-0.074	-0.068	17.747	0.006	0.006	0.000	0.000	0.000
160	A	163	HOH	0	0.028	0.018	30.769	-0.002	-0.002	0.000	0.000	0.000
161	A	164	HOH	0	-0.006	-0.001	26.732	-0.002	-0.002	0.000	0.000	0.000
162	A	170	HOH	0	-0.042	-0.031	36.511	0.001	0.001	0.000	0.000	0.000
163	A	171	HOH	0	-0.088	-0.093	27.268	-0.005	-0.005	0.000	0.000	0.000
164	A	172	HOH	0	-0.036	-0.029	28.395	0.000	0.000	0.000	0.000	0.000
165	A	173	HOH	0	0.009	0.024	21.896	-0.005	-0.005	0.000	0.000	0.000
166	A	175	HOH	0	-0.007	0.004	25.150	-0.003	-0.003	0.000	0.000	0.000
167	A	177	HOH	0	0.031	0.031	34.376	-0.002	-0.002	0.000	0.000	0.000
168	A	178	HOH	0	-0.003	-0.013	24.444	0.001	0.001	0.000	0.000	0.000
169	A	180	HOH	0	0.010	0.015	31.938	0.000	0.000	0.000	0.000	0.000
170	A	181	HOH	0	-0.035	-0.020	32.154	0.003	0.003	0.000	0.000	0.000
171	A	182	HOH	0	-0.049	-0.029	16.338	-0.010	-0.010	0.000	0.000	0.000
172	A	183	HOH	0	-0.013	-0.002	28.584	-0.004	-0.004	0.000	0.000	0.000
173	A	184	HOH	0	-0.025	-0.018	28.119	0.003	0.003	0.000	0.000	0.000
174	A	185	HOH	0	-0.020	-0.009	35.575	0.000	0.000	0.000	0.000	0.000
175	A	186	HOH	0	-0.034	-0.019	12.639	0.008	0.008	0.000	0.000	0.000
176	A	188	HOH	0	-0.041	-0.034	27.848	0.000	0.000	0.000	0.000	0.000
177	A	191	HOH	0	-0.027	-0.012	30.801	0.002	0.002	0.000	0.000	0.000
178	A	192	HOH	0	-0.022	-0.016	25.490	0.000	0.000	0.000	0.000	0.000
179	A	193	HOH	0	0.057	0.039	32.708	0.001	0.001	0.000	0.000	0.000
180	A	194	HOH	0	-0.041	-0.027	9.352	-0.047	-0.047	0.000	0.000	0.000
181	A	197	HOH	0	0.010	0.004	21.662	0.002	0.002	0.000	0.000	0.000
182	A	199	HOH	0	-0.041	-0.033	37.317	0.001	0.001	0.000	0.000	0.000
183	A	201	HOH	0	-0.021	-0.018	30.050	0.001	0.001	0.000	0.000	0.000
184	A	202	HOH	0	0.032	0.038	27.455	-0.003	-0.003	0.000	0.000	0.000
185	A	204	HOH	0	-0.045	-0.047	17.918	0.005	0.005	0.000	0.000	0.000
186	A	205	HOH	0	0.021	0.019	35.350	-0.001	-0.001	0.000	0.000	0.000
187	A	206	HOH	0	-0.007	-0.013	20.481	0.006	0.006	0.000	0.000	0.000
188	A	207	HOH	0	-0.003	-0.007	22.546	-0.006	-0.006	0.000	0.000	0.000
189	A	208	HOH	0	-0.041	-0.038	35.872	0.000	0.000	0.000	0.000	0.000
190	A	209	HOH	0	-0.002	0.001	18.501	0.001	0.001	0.000	0.000	0.000
191	A	211	HOH	0	-0.007	-0.014	38.909	0.000	0.000	0.000	0.000	0.000
192	A	212	HOH	0	-0.036	-0.022	32.853	0.002	0.002	0.000	0.000	0.000
193	A	214	HOH	0	0.004	0.001	18.983	-0.002	-0.002	0.000	0.000	0.000
194	A	215	HOH	0	-0.020	-0.016	9.018	-0.109	-0.109	0.000	0.000	0.000
195	A	216	HOH	0	-0.044	-0.026	25.689	0.000	0.000	0.000	0.000	0.000
196	A	217	HOH	0	-0.055	-0.041	19.153	0.003	0.003	0.000	0.000	0.000
197	A	218	HOH	0	-0.025	-0.021	33.024	0.002	0.002	0.000	0.000	0.000
198	A	219	HOH	0	-0.045	-0.030	16.586	0.000	0.000	0.000	0.000	0.000
199	A	222	HOH	0	-0.021	-0.018	18.906	-0.007	-0.007	0.000	0.000	0.000
200	A	224	HOH	0	-0.038	-0.026	22.015	0.003	0.003	0.000	0.000	0.000
201	A	228	HOH	0	-0.021	-0.016	29.715	-0.001	-0.001	0.000	0.000	0.000
202	A	229	HOH	0	-0.014	-0.014	9.086	0.050	0.050	0.000	0.000	0.000
203	A	232	HOH	0	-0.071	-0.074	27.746	0.000	0.000	0.000	0.000	0.000
204	A	233	HOH	0	-0.062	-0.043	18.176	-0.008	-0.008	0.000	0.000	0.000
205	A	237	HOH	0	-0.039	-0.025	24.195	0.004	0.004	0.000	0.000	0.000
206	A	238	HOH	0	0.028	0.019	26.952	-0.003	-0.003	0.000	0.000	0.000
207	A	240	HOH	0	-0.023	-0.008	31.414	0.001	0.001	0.000	0.000	0.000
208	A	244	HOH	0	-0.008	-0.011	20.686	-0.002	-0.002	0.000	0.000	0.000
209	A	246	HOH	0	-0.021	-0.021	15.486	-0.006	-0.006	0.000	0.000	0.000
210	A	255	HOH	0	-0.013	-0.011	11.107	0.029	0.029	0.000	0.000	0.000
211	A	257	HOH	0	-0.044	-0.047	32.442	0.000	0.000	0.000	0.000	0.000
212	A	259	HOH	0	-0.020	-0.028	26.478	0.004	0.004	0.000	0.000	0.000
213	A	261	HOH	0	-0.005	-0.006	19.667	0.000	0.000	0.000	0.000	0.000
214	A	262	HOH	0	-0.041	-0.060	36.189	-0.001	-0.001	0.000	0.000	0.000
215	A	263	HOH	0	0.041	0.024	30.303	0.000	0.000	0.000	0.000	0.000
216	A	265	HOH	0	0.020	0.013	29.436	-0.001	-0.001	0.000	0.000	0.000
217	A	266	HOH	0	-0.033	-0.028	13.022	0.023	0.023	0.000	0.000	0.000
218	A	267	HOH	0	-0.008	-0.003	18.495	-0.005	-0.005	0.000	0.000	0.000
219	A	268	HOH	0	-0.031	-0.015	23.843	0.002	0.002	0.000	0.000	0.000
220	A	269	HOH	0	0.010	0.010	17.331	0.008	0.008	0.000	0.000	0.000
221	A	272	HOH	0	0.005	-0.003	38.555	-0.001	-0.001	0.000	0.000	0.000
222	A	282	HOH	0	-0.026	-0.018	19.308	0.002	0.002	0.000	0.000	0.000
223	A	283	HOH	0	0.028	0.017	15.891	0.003	0.003	0.000	0.000	0.000
224	A	284	HOH	0	-0.040	-0.021	26.499	0.003	0.003	0.000	0.000	0.000
225	A	285	HOH	0	0.035	0.022	21.059	-0.002	-0.002	0.000	0.000	0.000
226	A	286	HOH	0	-0.011	-0.009	36.280	0.001	0.001	0.000	0.000	0.000
227	A	289	HOH	0	-0.017	-0.012	27.111	-0.003	-0.003	0.000	0.000	0.000
228	A	291	HOH	0	-0.026	-0.038	24.992	0.000	0.000	0.000	0.000	0.000
229	A	296	HOH	0	-0.027	-0.025	35.705	0.001	0.001	0.000	0.000	0.000
230	A	297	HOH	0	-0.019	-0.007	23.096	-0.001	-0.001	0.000	0.000	0.000
231	A	299	HOH	0	-0.060	-0.050	30.166	0.002	0.002	0.000	0.000	0.000

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