FMO DATABASE

FMODB ID: PKGQ3

Calculation Name: 1SJY-A-Xray18

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1SJY

Chain ID: A

ChEMBL ID:

UniProt ID: Q9RVK2

Base Structure: X-ray

Registration Date: 2018-06-04

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	232
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1679592.153946
FMO2-HF: Nuclear repulsion	1613679.426804
FMO2-HF: Total energy	-65912.727141
FMO2-MP2: Total energy	-66106.502519

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.
1.274	2.609	-0.006	-0.611	-0.717	-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 : -0.028 / q_NPA : -0.029

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	HIS	0	-0.094	-0.050	3.568	1.173	2.508	-0.006	-0.611	-0.717	-0.001
4	A	4	ASP	-1	-0.910	-0.918	5.582	-0.601	-0.601	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.940	-0.979	7.477	-0.424	-0.424	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.755	0.851	7.034	1.515	1.515	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.002	-0.003	12.992	0.022	0.022	0.000	0.000	0.000	0.000
8	A	8	HIS	0	0.003	-0.011	15.805	-0.067	-0.067	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.005	0.003	17.683	0.034	0.034	0.000	0.000	0.000	0.000
10	A	10	PRO	0	-0.029	-0.015	20.031	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.031	0.022	21.400	0.005	0.005	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.780	-0.889	24.000	-0.145	-0.145	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.006	0.010	27.543	0.008	0.008	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.881	0.924	20.631	0.182	0.182	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.020	0.026	27.443	0.010	0.010	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.018	0.009	27.704	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.057	0.014	29.199	0.008	0.008	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.049	-0.013	29.786	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.027	0.013	30.692	0.002	0.002	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.044	-0.022	32.659	0.001	0.001	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.009	-0.004	34.067	0.001	0.001	0.000	0.000	0.000	0.000
22	A	22	ASN	0	-0.004	-0.002	37.027	0.001	0.001	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.860	-0.959	39.352	-0.029	-0.029	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.828	0.919	41.335	0.030	0.030	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.039	0.039	38.194	0.000	0.000	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.751	-0.839	38.784	-0.036	-0.036	0.000	0.000	0.000	0.000
27	A	27	ILE	0	0.003	-0.004	35.028	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.021	0.013	38.156	0.002	0.002	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.024	-0.015	37.364	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.051	0.014	39.450	0.003	0.003	0.000	0.000	0.000	0.000
31	A	31	GLN	0	-0.031	-0.017	41.093	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.738	-0.845	40.485	-0.060	-0.060	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.864	0.940	44.181	0.043	0.043	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.015	0.016	47.695	0.000	0.000	0.000	0.000	0.000	0.000
35	A	35	ILE	0	0.005	0.001	44.933	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	36	PRO	0	-0.012	-0.022	44.167	0.002	0.002	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.005	0.021	47.502	0.000	0.000	0.000	0.000	0.000	0.000
38	A	38	HIS	0	0.012	0.007	50.786	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	39	PRO	0	-0.041	-0.045	53.438	0.000	0.000	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.898	-0.958	53.957	-0.036	-0.036	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.891	0.975	49.338	0.041	0.041	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.015	0.016	48.931	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.031	0.023	46.157	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.037	-0.001	40.745	0.001	0.001	0.000	0.000	0.000	0.000
45	A	45	TRP	0	0.042	0.026	40.865	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	HIS	1	0.802	0.877	36.076	0.062	0.062	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.003	0.013	31.142	0.003	0.003	0.000	0.000	0.000	0.000
48	A	48	PRO	0	0.032	0.031	35.523	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.101	-0.060	31.991	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.058	0.028	33.107	0.004	0.004	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.046	-0.021	32.182	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.043	-0.007	27.209	0.003	0.003	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.862	-0.962	30.435	-0.083	-0.083	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.862	-0.929	28.193	-0.124	-0.124	0.000	0.000	0.000	0.000
55	A	55	GLY	0	-0.011	-0.007	26.637	0.007	0.007	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.841	-0.887	27.305	-0.081	-0.081	0.000	0.000	0.000	0.000
57	A	57	ASN	0	0.011	-0.008	24.308	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	58	PRO	0	0.039	0.003	23.599	0.006	0.006	0.000	0.000	0.000	0.000
59	A	59	GLN	0	-0.022	-0.013	25.252	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.879	-0.943	27.242	-0.068	-0.068	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.046	-0.018	29.656	0.007	0.007	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.022	0.003	29.280	0.004	0.004	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.040	-0.013	31.343	0.005	0.005	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.888	0.995	32.765	0.078	0.078	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.784	-0.888	34.012	-0.066	-0.066	0.000	0.000	0.000	0.000
66	A	66	ALA	0	-0.017	-0.002	35.293	0.004	0.004	0.000	0.000	0.000	0.000
67	A	67	CYS	0	-0.065	-0.024	37.048	0.005	0.005	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.867	-0.915	38.951	-0.055	-0.055	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.791	-0.907	38.290	-0.061	-0.061	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.047	-0.050	40.038	0.003	0.003	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.054	0.031	42.664	0.003	0.003	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.100	-0.052	40.691	0.003	0.003	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.955	0.980	39.402	0.035	0.035	0.000	0.000	0.000	0.000
74	A	74	VAL	0	-0.007	-0.013	34.294	0.002	0.002	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.933	0.961	33.725	0.036	0.036	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.003	0.013	28.448	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.020	-0.006	28.852	0.003	0.003	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.888	0.919	22.659	0.075	0.075	0.000	0.000	0.000	0.000
79	A	79	PHE	0	-0.025	0.016	19.453	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.024	-0.011	22.845	0.001	0.001	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.038	0.001	21.142	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.001	0.000	20.550	0.012	0.012	0.000	0.000	0.000	0.000
83	A	83	TYR	0	0.002	0.001	21.430	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.014	-0.010	21.127	0.007	0.007	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.014	0.017	24.261	0.006	0.006	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.882	0.940	24.650	0.154	0.154	0.000	0.000	0.000	0.000
87	A	87	PHE	0	0.017	0.024	29.267	0.008	0.008	0.000	0.000	0.000	0.000
88	A	88	PRO	0	0.003	-0.022	32.527	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.877	-0.936	33.838	-0.097	-0.097	0.000	0.000	0.000	0.000
90	A	90	GLY	0	-0.018	-0.007	30.664	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.008	0.025	28.993	-0.014	-0.014	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.059	-0.029	23.137	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	ILE	0	0.021	0.009	27.126	0.003	0.003	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.019	-0.009	20.752	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.866	0.932	24.905	0.114	0.114	0.000	0.000	0.000	0.000
96	A	96	HIS	0	0.006	0.002	22.572	-0.027	-0.027	0.000	0.000	0.000	0.000
97	A	97	VAL	0	0.011	0.005	25.035	0.014	0.014	0.000	0.000	0.000	0.000
98	A	98	TRP	0	0.033	0.017	23.801	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	99	LEU	0	0.027	0.023	27.523	0.005	0.005	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.000	-0.014	29.568	0.000	0.000	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.873	-0.955	32.440	-0.037	-0.037	0.000	0.000	0.000	0.000
102	A	102	PRO	0	0.011	0.012	35.672	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.928	-0.969	38.815	-0.033	-0.033	0.000	0.000	0.000	0.000
104	A	104	PRO	0	0.000	-0.010	40.499	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	GLY	0	-0.013	-0.005	43.698	0.000	0.000	0.000	0.000	0.000	0.000
106	A	106	GLN	0	0.011	0.026	41.252	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	THR	0	-0.029	-0.013	46.449	0.001	0.001	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.037	-0.006	43.924	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.017	-0.010	46.269	0.002	0.002	0.000	0.000	0.000	0.000
110	A	110	PRO	0	-0.003	-0.005	45.351	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.012	0.033	44.655	0.002	0.002	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.053	-0.032	46.037	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	113	THR	0	0.029	0.005	44.692	0.001	0.001	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.938	-0.965	47.500	-0.041	-0.041	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.888	-0.938	42.612	-0.057	-0.057	0.000	0.000	0.000	0.000
116	A	116	ILE	0	-0.064	-0.017	41.509	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	117	ALA	0	-0.041	-0.037	45.133	0.002	0.002	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.929	-0.974	46.253	-0.034	-0.034	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.035	0.018	42.691	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	120	SER	0	-0.027	-0.017	43.456	0.002	0.002	0.000	0.000	0.000	0.000
121	A	121	PHE	0	-0.002	-0.004	40.099	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	122	VAL	0	-0.001	0.008	41.881	0.002	0.002	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.008	-0.008	41.777	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.921	0.945	38.264	0.034	0.034	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.848	-0.906	41.023	-0.034	-0.034	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.789	-0.892	43.908	-0.034	-0.034	0.000	0.000	0.000	0.000
127	A	127	PHE	0	-0.008	0.003	35.980	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	128	ALA	0	-0.009	-0.011	40.313	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	129	GLN	0	0.004	0.010	41.303	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	130	LEU	0	0.013	0.007	42.079	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	131	TYR	0	-0.038	-0.021	35.084	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.021	0.019	40.296	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.012	0.012	42.421	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	GLY	0	-0.014	0.007	41.233	0.001	0.001	0.000	0.000	0.000	0.000
135	A	135	GLN	0	0.010	0.004	42.274	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.003	0.019	36.327	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	137	ARG	1	0.857	0.914	36.507	0.061	0.061	0.000	0.000	0.000	0.000
138	A	138	MET	0	-0.017	-0.002	30.898	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	139	TYR	0	0.080	0.026	28.309	0.001	0.001	0.000	0.000	0.000	0.000
140	A	140	GLN	0	0.055	0.027	27.599	0.011	0.011	0.000	0.000	0.000	0.000
141	A	141	THR	0	0.007	0.017	30.064	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.933	0.966	32.597	0.061	0.061	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.048	-0.015	27.070	0.003	0.003	0.000	0.000	0.000	0.000
144	A	144	PHE	0	0.079	0.037	24.313	0.001	0.001	0.000	0.000	0.000	0.000
145	A	145	TYR	0	-0.003	-0.013	29.051	0.004	0.004	0.000	0.000	0.000	0.000
146	A	146	ALA	0	0.016	0.005	30.390	0.004	0.004	0.000	0.000	0.000	0.000
147	A	147	ASP	-1	-0.835	-0.921	26.154	-0.096	-0.096	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.008	0.000	28.326	0.004	0.004	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.056	-0.021	30.439	0.005	0.005	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.854	0.941	26.663	0.076	0.076	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.854	-0.910	24.963	-0.062	-0.062	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.863	0.937	29.232	0.043	0.043	0.000	0.000	0.000	0.000
153	A	153	GLY	0	-0.006	0.016	32.419	0.004	0.004	0.000	0.000	0.000	0.000
154	A	154	PHE	0	-0.042	-0.011	34.120	0.003	0.003	0.000	0.000	0.000	0.000
155	A	155	PRO	0	-0.001	-0.010	35.569	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	156	ALA	0	0.023	0.014	34.757	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.044	-0.046	35.048	0.002	0.002	0.000	0.000	0.000	0.000
158	A	158	PRO	0	-0.030	-0.021	37.793	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	VAL	-1	-0.944	-0.938	37.040	-0.040	-0.040	0.000	0.000	0.000	0.000
160	A	701	HOH	0	-0.015	-0.005	35.438	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	702	HOH	0	-0.020	-0.011	38.713	0.001	0.001	0.000	0.000	0.000	0.000
162	A	703	HOH	0	-0.011	-0.014	36.465	0.001	0.001	0.000	0.000	0.000	0.000
163	A	704	HOH	0	0.006	0.002	30.393	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	707	HOH	0	-0.042	-0.048	45.775	0.000	0.000	0.000	0.000	0.000	0.000
165	A	708	HOH	0	-0.029	-0.019	33.466	0.002	0.002	0.000	0.000	0.000	0.000
166	A	709	HOH	0	-0.002	-0.010	33.181	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	710	HOH	0	-0.061	-0.044	47.010	0.000	0.000	0.000	0.000	0.000	0.000
168	A	711	HOH	0	-0.027	-0.029	43.606	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	712	HOH	0	0.041	0.033	42.305	0.001	0.001	0.000	0.000	0.000	0.000
170	A	713	HOH	0	-0.045	-0.023	44.260	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	714	HOH	0	-0.024	-0.017	46.340	0.001	0.001	0.000	0.000	0.000	0.000
172	A	715	HOH	0	-0.002	-0.005	46.002	0.000	0.000	0.000	0.000	0.000	0.000
173	A	716	HOH	0	-0.005	-0.001	21.252	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	717	HOH	0	-0.025	-0.024	17.521	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	718	HOH	0	-0.036	-0.023	48.368	0.000	0.000	0.000	0.000	0.000	0.000
176	A	719	HOH	0	-0.005	-0.012	35.272	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	720	HOH	0	0.000	-0.012	42.017	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	721	HOH	0	-0.050	-0.027	24.482	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	722	HOH	0	-0.035	-0.024	44.953	0.001	0.001	0.000	0.000	0.000	0.000
180	A	723	HOH	0	-0.030	-0.023	47.525	0.000	0.000	0.000	0.000	0.000	0.000
181	A	724	HOH	0	-0.022	-0.023	44.012	0.000	0.000	0.000	0.000	0.000	0.000
182	A	725	HOH	0	-0.060	-0.050	27.764	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	726	HOH	0	-0.037	-0.020	35.105	0.000	0.000	0.000	0.000	0.000	0.000
184	A	727	HOH	0	-0.024	-0.019	27.852	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	729	HOH	0	-0.054	-0.037	26.453	0.005	0.005	0.000	0.000	0.000	0.000
186	A	730	HOH	0	0.028	0.022	22.173	0.000	0.000	0.000	0.000	0.000	0.000
187	A	731	HOH	0	-0.021	-0.013	29.034	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	732	HOH	0	-0.029	-0.002	26.064	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	734	HOH	0	0.033	0.019	47.023	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	735	HOH	0	0.031	0.024	36.641	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	736	HOH	0	0.026	0.018	33.533	0.000	0.000	0.000	0.000	0.000	0.000
192	A	737	HOH	0	-0.033	-0.022	46.618	0.001	0.001	0.000	0.000	0.000	0.000
193	A	738	HOH	0	0.003	-0.004	33.519	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	739	HOH	0	-0.009	-0.012	43.460	0.001	0.001	0.000	0.000	0.000	0.000
195	A	740	HOH	0	-0.015	-0.019	31.823	0.000	0.000	0.000	0.000	0.000	0.000
196	A	741	HOH	0	-0.029	-0.020	44.673	0.000	0.000	0.000	0.000	0.000	0.000
197	A	742	HOH	0	-0.003	-0.007	36.876	0.001	0.001	0.000	0.000	0.000	0.000
198	A	743	HOH	0	0.009	-0.002	29.702	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	744	HOH	0	0.016	0.014	27.311	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	745	HOH	0	0.043	0.030	34.662	0.001	0.001	0.000	0.000	0.000	0.000
201	A	746	HOH	0	0.044	0.023	10.244	-0.048	-0.048	0.000	0.000	0.000	0.000
202	A	747	HOH	0	-0.034	-0.019	44.459	0.001	0.001	0.000	0.000	0.000	0.000
203	A	748	HOH	0	0.031	0.024	22.313	-0.009	-0.009	0.000	0.000	0.000	0.000
204	A	749	HOH	0	-0.022	-0.017	36.942	0.000	0.000	0.000	0.000	0.000	0.000
205	A	751	HOH	0	-0.040	-0.026	10.848	0.007	0.007	0.000	0.000	0.000	0.000
206	A	752	HOH	0	-0.010	-0.010	27.031	0.003	0.003	0.000	0.000	0.000	0.000
207	A	753	HOH	0	-0.016	-0.013	34.628	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	754	HOH	0	-0.032	-0.016	35.360	0.001	0.001	0.000	0.000	0.000	0.000
209	A	757	HOH	0	-0.005	0.005	19.958	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	758	HOH	0	-0.033	-0.023	31.612	0.000	0.000	0.000	0.000	0.000	0.000
211	A	759	HOH	0	0.021	0.025	11.629	-0.051	-0.051	0.000	0.000	0.000	0.000
212	A	763	HOH	0	-0.012	-0.012	28.564	0.000	0.000	0.000	0.000	0.000	0.000
213	A	769	HOH	0	0.019	0.016	40.918	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	773	HOH	0	-0.067	-0.043	39.514	0.001	0.001	0.000	0.000	0.000	0.000
215	A	774	HOH	0	-0.039	-0.023	44.105	0.001	0.001	0.000	0.000	0.000	0.000
216	A	775	HOH	0	-0.033	-0.021	28.021	0.003	0.003	0.000	0.000	0.000	0.000
217	A	777	HOH	0	0.028	0.017	34.565	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	779	HOH	0	0.032	0.021	48.180	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	780	HOH	0	-0.026	-0.014	37.161	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	782	HOH	0	-0.039	-0.023	46.878	0.001	0.001	0.000	0.000	0.000	0.000
221	A	783	HOH	0	-0.036	-0.022	22.460	0.002	0.002	0.000	0.000	0.000	0.000
222	A	785	HOH	0	-0.060	-0.036	30.418	0.003	0.003	0.000	0.000	0.000	0.000
223	A	787	HOH	0	-0.018	-0.012	38.017	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	788	HOH	0	-0.023	-0.014	35.204	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	790	HOH	0	-0.025	-0.024	31.263	0.000	0.000	0.000	0.000	0.000	0.000
226	A	793	HOH	0	-0.002	-0.012	46.946	0.000	0.000	0.000	0.000	0.000	0.000
227	A	794	HOH	0	-0.036	-0.018	33.941	0.001	0.001	0.000	0.000	0.000	0.000
228	A	795	HOH	0	0.027	0.019	46.916	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	796	HOH	0	-0.026	-0.014	32.079	0.002	0.002	0.000	0.000	0.000	0.000
230	A	797	HOH	0	-0.014	-0.013	50.512	0.000	0.000	0.000	0.000	0.000	0.000
231	A	798	HOH	0	-0.049	-0.026	44.768	0.001	0.001	0.000	0.000	0.000	0.000
232	A	801	HOH	0	-0.032	-0.013	29.126	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)