FMO DATABASE

FMODB ID: P9M72

Calculation Name: 1TP6-A-Xray31

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1TP6

Chain ID: A

ChEMBL ID:

UniProt ID: Q9I430

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	220
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1306315.55653
FMO2-HF: Nuclear repulsion	1249868.154922
FMO2-HF: Total energy	-56447.401609
FMO2-MP2: Total energy	-56609.361978

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:2:ACE)

Summations of interaction energy for fragment #1(A:2: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.
1.768	3.293	1.045	-1.246	-1.323	-0.002

Interaction energy analysis for fragmet #1(A:2:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.038 / q_NPA : 0.011

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	4	ALA	0	0.087	0.041	3.841	0.848	1.732	-0.012	-0.428	-0.443	0.000
4	A	5	TYR	0	0.087	0.020	7.206	0.306	0.306	0.000	0.000	0.000	0.000
5	A	6	ARG	1	0.938	0.959	2.634	-1.967	-1.733	1.015	-0.582	-0.667	-0.002
6	A	7	ARG	1	0.877	0.934	5.566	0.750	0.750	0.000	0.000	0.000	0.000
7	A	8	GLU	-1	-0.719	-0.827	6.712	-0.011	-0.011	0.000	0.000	0.000	0.000
8	A	9	ILE	0	-0.001	0.007	8.782	0.065	0.065	0.000	0.000	0.000	0.000
9	A	10	HIS	0	-0.058	-0.039	7.478	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	11	HIS	0	-0.010	-0.030	9.394	-0.070	-0.070	0.000	0.000	0.000	0.000
11	A	12	ALA	0	0.040	0.034	12.078	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	13	HIS	1	0.854	0.922	13.215	-0.127	-0.127	0.000	0.000	0.000	0.000
13	A	14	VAL	0	-0.012	0.017	12.983	0.000	0.000	0.000	0.000	0.000	0.000
14	A	15	ALA	0	0.008	0.016	15.690	-0.012	-0.012	0.000	0.000	0.000	0.000
15	A	16	ILE	0	0.014	0.016	17.847	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	17	ARG	1	0.809	0.881	16.511	-0.170	-0.170	0.000	0.000	0.000	0.000
17	A	18	ASP	-1	-0.750	-0.833	19.572	0.100	0.100	0.000	0.000	0.000	0.000
18	A	19	TRP	0	-0.049	-0.028	21.697	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	20	LEU	0	0.001	0.001	22.787	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	21	ALA	0	-0.008	0.010	24.029	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	22	GLY	0	-0.015	0.010	25.733	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	23	ASP	-1	-0.911	-0.927	23.571	0.078	0.078	0.000	0.000	0.000	0.000
23	A	24	SER	0	-0.029	-0.025	23.449	0.004	0.004	0.000	0.000	0.000	0.000
24	A	25	ARG	1	0.932	0.968	21.527	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	26	ALA	0	0.001	-0.018	24.933	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	27	ASP	-1	-0.859	-0.934	26.707	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	28	ALA	0	-0.023	-0.001	23.934	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	29	LEU	0	0.024	0.021	23.821	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	30	ASP	-1	-0.821	-0.910	25.003	-0.014	-0.014	0.000	0.000	0.000	0.000
30	A	31	ALA	0	-0.016	-0.004	21.774	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.034	-0.007	19.463	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	33	MET	0	0.006	-0.010	21.012	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	34	ALA	0	-0.024	0.002	22.216	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	35	ARG	1	0.824	0.918	13.740	0.040	0.040	0.000	0.000	0.000	0.000
35	A	36	PHE	0	-0.051	-0.021	19.067	-0.013	-0.013	0.000	0.000	0.000	0.000
36	A	37	ALA	0	0.053	0.034	21.517	0.001	0.001	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.880	-0.938	23.130	-0.043	-0.043	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.797	-0.890	25.155	-0.066	-0.066	0.000	0.000	0.000	0.000
39	A	40	PHE	0	-0.024	-0.001	20.258	0.001	0.001	0.000	0.000	0.000	0.000
40	A	41	SER	0	0.018	0.020	23.770	0.004	0.004	0.000	0.000	0.000	0.000
41	A	42	MET	0	-0.042	-0.016	22.269	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	43	VAL	0	0.005	0.007	23.759	0.001	0.001	0.000	0.000	0.000	0.000
43	A	44	THR	0	0.024	-0.018	24.001	0.005	0.005	0.000	0.000	0.000	0.000
44	A	45	PRO	0	0.020	0.009	23.599	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	46	HIS	0	-0.014	-0.002	26.077	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	47	GLY	0	-0.005	0.006	28.286	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	48	VAL	0	-0.024	-0.004	29.279	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	49	VAL	0	0.006	0.002	28.456	0.001	0.001	0.000	0.000	0.000	0.000
49	A	50	LEU	0	-0.042	-0.021	26.696	0.002	0.002	0.000	0.000	0.000	0.000
50	A	51	ASP	-1	-0.752	-0.852	27.152	-0.017	-0.017	0.000	0.000	0.000	0.000
51	A	52	LYS	1	0.849	0.897	24.862	0.049	0.049	0.000	0.000	0.000	0.000
52	A	53	THR	0	-0.014	-0.008	27.324	0.004	0.004	0.000	0.000	0.000	0.000
53	A	54	ALA	0	0.020	0.023	30.168	0.004	0.004	0.000	0.000	0.000	0.000
54	A	55	LEU	0	-0.028	0.006	22.770	0.006	0.006	0.000	0.000	0.000	0.000
55	A	56	GLY	0	0.056	0.019	27.427	0.006	0.006	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.805	-0.865	28.471	0.003	0.003	0.000	0.000	0.000	0.000
57	A	58	LEU	0	-0.008	0.004	27.186	0.004	0.004	0.000	0.000	0.000	0.000
58	A	59	PHE	0	0.050	-0.009	21.941	0.006	0.006	0.000	0.000	0.000	0.000
59	A	60	ARG	1	0.914	0.972	27.682	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	61	SER	0	-0.030	-0.011	30.602	0.004	0.004	0.000	0.000	0.000	0.000
61	A	62	LYS	1	0.927	0.972	28.279	-0.029	-0.029	0.000	0.000	0.000	0.000
62	A	63	GLY	0	0.037	0.053	28.034	0.006	0.006	0.000	0.000	0.000	0.000
63	A	64	GLY	0	0.070	0.018	27.901	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	65	THR	0	-0.078	-0.046	29.362	0.002	0.002	0.000	0.000	0.000	0.000
65	A	66	ARG	1	0.787	0.901	24.176	-0.083	-0.083	0.000	0.000	0.000	0.000
66	A	67	PRO	0	0.074	0.049	26.603	0.008	0.008	0.000	0.000	0.000	0.000
67	A	68	GLY	0	0.033	0.035	25.636	0.002	0.002	0.000	0.000	0.000	0.000
68	A	69	LEU	0	-0.054	-0.004	21.702	0.011	0.011	0.000	0.000	0.000	0.000
69	A	70	ARG	1	0.941	0.974	19.577	-0.153	-0.153	0.000	0.000	0.000	0.000
70	A	71	ILE	0	-0.004	-0.013	15.655	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.954	-0.969	13.140	0.482	0.482	0.000	0.000	0.000	0.000
72	A	73	ILE	0	-0.030	-0.014	9.864	-0.056	-0.056	0.000	0.000	0.000	0.000
73	A	74	ASP	-1	-0.811	-0.859	9.598	0.507	0.507	0.000	0.000	0.000	0.000
74	A	75	GLY	0	0.047	0.012	10.337	-0.095	-0.095	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.815	-0.917	6.616	0.923	0.923	0.000	0.000	0.000	0.000
76	A	77	SER	0	-0.046	-0.022	8.468	0.018	0.018	0.000	0.000	0.000	0.000
77	A	78	LEU	0	-0.024	-0.018	8.519	-0.035	-0.035	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.024	-0.015	10.318	0.018	0.018	0.000	0.000	0.000	0.000
79	A	80	ALA	0	0.024	0.010	13.800	0.010	0.010	0.000	0.000	0.000	0.000
80	A	81	SER	0	-0.032	-0.017	12.410	-0.056	-0.056	0.000	0.000	0.000	0.000
81	A	82	GLY	0	0.027	0.012	14.514	0.021	0.021	0.000	0.000	0.000	0.000
82	A	83	VAL	0	0.023	0.008	16.291	-0.043	-0.043	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.744	-0.821	18.714	-0.174	-0.174	0.000	0.000	0.000	0.000
84	A	85	GLY	0	0.005	0.009	15.176	0.015	0.015	0.000	0.000	0.000	0.000
85	A	86	ALA	0	-0.028	-0.018	12.065	-0.030	-0.030	0.000	0.000	0.000	0.000
86	A	87	THR	0	-0.026	-0.005	14.051	0.040	0.040	0.000	0.000	0.000	0.000
87	A	88	LEU	0	-0.051	-0.031	8.460	-0.036	-0.036	0.000	0.000	0.000	0.000
88	A	89	ALA	0	0.039	0.028	11.958	0.014	0.014	0.000	0.000	0.000	0.000
89	A	90	TYR	0	-0.017	-0.010	10.832	0.031	0.031	0.000	0.000	0.000	0.000
90	A	91	ARG	1	0.787	0.871	12.551	-0.306	-0.306	0.000	0.000	0.000	0.000
91	A	92	GLU	-1	-0.705	-0.822	13.759	0.162	0.162	0.000	0.000	0.000	0.000
92	A	93	ILE	0	-0.032	-0.006	16.220	-0.030	-0.030	0.000	0.000	0.000	0.000
93	A	94	GLN	0	-0.048	-0.042	18.358	0.004	0.004	0.000	0.000	0.000	0.000
94	A	95	SER	0	-0.013	-0.016	21.045	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	96	ASP	-1	-0.747	-0.859	23.609	0.090	0.090	0.000	0.000	0.000	0.000
96	A	97	ALA	0	0.019	0.012	26.533	0.001	0.001	0.000	0.000	0.000	0.000
97	A	98	ALA	0	-0.060	-0.014	29.912	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	99	GLY	0	0.046	0.032	28.751	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	100	ARG	1	0.874	0.927	20.761	-0.147	-0.147	0.000	0.000	0.000	0.000
100	A	101	SER	0	-0.020	0.017	23.158	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	102	GLU	-1	-0.853	-0.947	19.312	0.174	0.174	0.000	0.000	0.000	0.000
102	A	103	ARG	1	0.854	0.927	19.079	-0.105	-0.105	0.000	0.000	0.000	0.000
103	A	104	LEU	0	0.011	0.003	17.083	0.025	0.025	0.000	0.000	0.000	0.000
104	A	105	SER	0	-0.003	-0.025	15.769	-0.015	-0.015	0.000	0.000	0.000	0.000
105	A	106	THR	0	-0.026	-0.007	15.830	0.003	0.003	0.000	0.000	0.000	0.000
106	A	107	VAL	0	-0.019	-0.012	12.896	0.004	0.004	0.000	0.000	0.000	0.000
107	A	108	VAL	0	0.003	0.012	15.165	-0.023	-0.023	0.000	0.000	0.000	0.000
108	A	109	LEU	0	-0.033	-0.027	11.445	0.008	0.008	0.000	0.000	0.000	0.000
109	A	110	HIS	0	0.026	0.017	15.581	-0.024	-0.024	0.000	0.000	0.000	0.000
110	A	111	ARG	1	0.866	0.920	14.451	0.337	0.337	0.000	0.000	0.000	0.000
111	A	112	ASP	-1	-0.704	-0.812	16.981	-0.185	-0.185	0.000	0.000	0.000	0.000
112	A	113	ASP	-1	-0.909	-0.969	18.011	-0.234	-0.234	0.000	0.000	0.000	0.000
113	A	114	GLU	-1	-0.911	-0.944	18.853	-0.193	-0.193	0.000	0.000	0.000	0.000
114	A	115	GLY	0	-0.088	-0.035	14.815	-0.026	-0.026	0.000	0.000	0.000	0.000
115	A	116	ARG	1	0.815	0.893	14.099	0.120	0.120	0.000	0.000	0.000	0.000
116	A	117	LEU	0	-0.014	-0.011	10.981	-0.014	-0.014	0.000	0.000	0.000	0.000
117	A	118	TYR	0	0.012	0.022	15.532	0.034	0.034	0.000	0.000	0.000	0.000
118	A	119	TRP	0	-0.086	-0.051	13.624	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	120	ARG	1	0.950	0.969	18.251	0.073	0.073	0.000	0.000	0.000	0.000
120	A	121	HIS	0	-0.002	0.001	19.332	0.008	0.008	0.000	0.000	0.000	0.000
121	A	122	LEU	0	0.016	0.008	17.161	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	123	GLN	0	0.019	0.039	19.562	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	124	GLU	-1	-0.739	-0.865	19.518	0.070	0.070	0.000	0.000	0.000	0.000
124	A	125	THR	0	-0.045	-0.022	21.388	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	126	PHE	0	0.019	0.006	22.354	0.014	0.014	0.000	0.000	0.000	0.000
126	A	127	CYS	0	-0.025	0.001	20.931	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	128	GLY	-1	-0.828	-0.897	24.461	0.068	0.068	0.000	0.000	0.000	0.000
128	A	525	HOH	0	-0.025	-0.026	17.263	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	526	HOH	0	-0.041	-0.028	33.704	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	528	HOH	0	0.006	0.000	26.872	0.002	0.002	0.000	0.000	0.000	0.000
131	A	529	HOH	0	-0.030	-0.024	35.956	0.000	0.000	0.000	0.000	0.000	0.000
132	A	531	HOH	0	-0.012	-0.002	19.938	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	532	HOH	0	-0.035	-0.026	32.623	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	533	HOH	0	-0.024	-0.024	21.192	0.001	0.001	0.000	0.000	0.000	0.000
135	A	534	HOH	0	-0.053	-0.046	21.766	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	535	HOH	0	-0.041	-0.035	27.450	0.002	0.002	0.000	0.000	0.000	0.000
137	A	538	HOH	0	0.030	0.024	17.314	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	539	HOH	0	0.037	0.021	26.336	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	540	HOH	0	-0.005	-0.009	21.067	0.005	0.005	0.000	0.000	0.000	0.000
140	A	541	HOH	0	0.017	0.015	30.288	0.002	0.002	0.000	0.000	0.000	0.000
141	A	542	HOH	0	0.038	0.031	29.807	0.000	0.000	0.000	0.000	0.000	0.000
142	A	543	HOH	0	-0.054	-0.029	32.364	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	544	HOH	0	-0.019	0.010	21.444	0.005	0.005	0.000	0.000	0.000	0.000
144	A	545	HOH	0	-0.065	-0.048	33.695	0.000	0.000	0.000	0.000	0.000	0.000
145	A	546	HOH	0	-0.003	-0.008	31.853	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	547	HOH	0	-0.002	-0.003	25.227	0.004	0.004	0.000	0.000	0.000	0.000
147	A	548	HOH	0	-0.003	-0.025	26.857	0.001	0.001	0.000	0.000	0.000	0.000
148	A	550	HOH	0	-0.055	-0.045	23.731	0.004	0.004	0.000	0.000	0.000	0.000
149	A	551	HOH	0	-0.038	-0.032	31.114	0.000	0.000	0.000	0.000	0.000	0.000
150	A	552	HOH	0	-0.054	-0.040	26.721	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	554	HOH	0	-0.010	-0.011	25.123	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	556	HOH	0	0.010	-0.001	9.056	0.030	0.030	0.000	0.000	0.000	0.000
153	A	558	HOH	0	0.000	0.011	13.573	-0.026	-0.026	0.000	0.000	0.000	0.000
154	A	559	HOH	0	-0.019	-0.007	27.208	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	560	HOH	0	0.026	0.017	20.069	-0.011	-0.011	0.000	0.000	0.000	0.000
156	A	561	HOH	0	-0.060	-0.041	30.281	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	562	HOH	0	-0.033	-0.027	7.808	0.103	0.103	0.000	0.000	0.000	0.000
158	A	563	HOH	0	-0.026	-0.013	15.071	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	564	HOH	0	-0.038	-0.026	20.479	0.007	0.007	0.000	0.000	0.000	0.000
160	A	565	HOH	0	-0.004	0.006	28.895	0.002	0.002	0.000	0.000	0.000	0.000
161	A	567	HOH	0	-0.038	-0.024	23.032	0.000	0.000	0.000	0.000	0.000	0.000
162	A	568	HOH	0	0.025	0.017	25.819	0.003	0.003	0.000	0.000	0.000	0.000
163	A	569	HOH	0	0.003	0.005	18.796	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	570	HOH	0	0.045	0.028	27.970	0.000	0.000	0.000	0.000	0.000	0.000
165	A	571	HOH	0	-0.004	-0.004	29.171	0.002	0.002	0.000	0.000	0.000	0.000
166	A	572	HOH	0	-0.053	-0.045	36.554	0.000	0.000	0.000	0.000	0.000	0.000
167	A	573	HOH	0	-0.035	-0.022	32.483	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	574	HOH	0	-0.038	-0.031	19.744	0.000	0.000	0.000	0.000	0.000	0.000
169	A	575	HOH	0	0.002	-0.002	21.191	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	576	HOH	0	0.001	0.006	17.946	0.001	0.001	0.000	0.000	0.000	0.000
171	A	577	HOH	0	-0.038	-0.040	10.535	0.025	0.025	0.000	0.000	0.000	0.000
172	A	578	HOH	0	-0.027	-0.012	6.810	0.105	0.105	0.000	0.000	0.000	0.000
173	A	579	HOH	0	0.001	-0.003	12.523	0.009	0.009	0.000	0.000	0.000	0.000
174	A	580	HOH	0	0.013	0.010	24.715	0.002	0.002	0.000	0.000	0.000	0.000
175	A	581	HOH	0	-0.031	-0.031	27.061	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	582	HOH	0	-0.034	-0.028	27.289	0.000	0.000	0.000	0.000	0.000	0.000
177	A	583	HOH	0	-0.074	-0.062	22.061	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	584	HOH	0	0.034	0.020	15.035	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	585	HOH	0	0.026	0.018	13.936	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	586	HOH	0	-0.049	-0.016	19.216	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	587	HOH	0	-0.043	-0.039	26.597	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	588	HOH	0	-0.055	-0.067	18.895	0.000	0.000	0.000	0.000	0.000	0.000
183	A	592	HOH	0	0.005	0.007	14.736	-0.014	-0.014	0.000	0.000	0.000	0.000
184	A	593	HOH	0	0.039	0.032	8.276	-0.015	-0.015	0.000	0.000	0.000	0.000
185	A	594	HOH	0	0.050	0.025	8.867	-0.054	-0.054	0.000	0.000	0.000	0.000
186	A	596	HOH	0	-0.008	-0.023	27.818	0.001	0.001	0.000	0.000	0.000	0.000
187	A	597	HOH	0	-0.036	-0.028	34.521	0.000	0.000	0.000	0.000	0.000	0.000
188	A	598	HOH	0	-0.028	-0.012	13.347	-0.014	-0.014	0.000	0.000	0.000	0.000
189	A	599	HOH	0	-0.043	-0.026	29.820	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	601	HOH	0	-0.028	-0.034	24.718	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	602	HOH	0	-0.029	-0.027	18.565	-0.015	-0.015	0.000	0.000	0.000	0.000
192	A	603	HOH	0	-0.033	-0.024	26.886	0.004	0.004	0.000	0.000	0.000	0.000
193	A	604	HOH	0	0.013	-0.025	28.904	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	605	HOH	0	0.039	0.025	8.497	-0.047	-0.047	0.000	0.000	0.000	0.000
195	A	606	HOH	0	-0.069	-0.062	18.836	0.005	0.005	0.000	0.000	0.000	0.000
196	A	607	HOH	0	-0.004	-0.008	22.607	0.001	0.001	0.000	0.000	0.000	0.000
197	A	608	HOH	0	0.050	0.017	5.353	-0.024	-0.024	0.000	0.000	0.000	0.000
198	A	609	HOH	0	-0.047	-0.029	27.796	0.001	0.001	0.000	0.000	0.000	0.000
199	A	610	HOH	0	-0.023	-0.014	32.541	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	612	HOH	0	0.024	0.015	14.739	0.004	0.004	0.000	0.000	0.000	0.000
201	A	613	HOH	0	-0.010	-0.003	32.942	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	614	HOH	0	-0.042	-0.025	23.729	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	615	HOH	0	-0.008	-0.012	22.773	0.000	0.000	0.000	0.000	0.000	0.000
204	A	617	HOH	0	-0.027	-0.021	10.288	-0.036	-0.036	0.000	0.000	0.000	0.000
205	A	620	HOH	0	-0.016	-0.002	3.299	0.627	0.974	0.042	-0.212	-0.177	0.000
206	A	628	HOH	0	-0.039	-0.028	31.465	0.001	0.001	0.000	0.000	0.000	0.000
207	A	629	HOH	0	-0.044	-0.029	15.331	0.009	0.009	0.000	0.000	0.000	0.000
208	A	632	HOH	0	0.003	0.006	25.520	0.004	0.004	0.000	0.000	0.000	0.000
209	A	633	HOH	0	-0.043	-0.032	22.012	0.006	0.006	0.000	0.000	0.000	0.000
210	A	636	HOH	0	0.037	0.016	7.437	-0.141	-0.141	0.000	0.000	0.000	0.000
211	A	641	HOH	0	0.055	0.037	19.520	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	644	HOH	0	0.018	0.006	5.488	0.150	0.150	0.000	0.000	0.000	0.000
213	A	645	HOH	0	-0.035	-0.035	25.462	0.002	0.002	0.000	0.000	0.000	0.000
214	A	646	HOH	0	-0.024	-0.016	12.730	0.002	0.002	0.000	0.000	0.000	0.000
215	A	651	HOH	0	0.028	0.023	10.645	-0.026	-0.026	0.000	0.000	0.000	0.000
216	A	655	HOH	0	-0.036	-0.021	12.001	-0.037	-0.037	0.000	0.000	0.000	0.000
217	A	657	HOH	0	-0.001	0.002	4.268	0.378	0.438	0.000	-0.024	-0.036	0.000
218	A	662	HOH	0	-0.028	-0.022	30.516	0.001	0.001	0.000	0.000	0.000	0.000
219	A	666	HOH	0	-0.019	-0.019	27.820	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	667	HOH	0	0.030	0.017	28.938	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ACE)