FMO DATABASE

FMODB ID: XQNLY

Calculation Name: 1X91-A-Xray31

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1X91

Chain ID: A

ChEMBL ID:

UniProt ID: Q9LNF2

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	231
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1534857.052543
FMO2-HF: Nuclear repulsion	1470303.694034
FMO2-HF: Total energy	-64553.35851
FMO2-MP2: Total energy	-64733.119872

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:0:ACE)

Summations of interaction energy for fragment #1(A:0: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.
0.768	1.658	-0.011	-0.407	-0.471	-0.001

Interaction energy analysis for fragmet #1(A:0:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.027 / 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	2	SER	0	-0.017	0.001	3.848	0.801	1.691	-0.011	-0.407	-0.471	-0.001
4	A	3	GLU	-1	-0.806	-0.910	6.780	-0.434	-0.434	0.000	0.000	0.000	0.000
5	A	4	MET	0	-0.031	-0.005	9.897	-0.005	-0.005	0.000	0.000	0.000	0.000
6	A	5	SER	0	-0.088	-0.057	8.030	-0.044	-0.044	0.000	0.000	0.000	0.000
7	A	6	THR	0	-0.004	-0.003	9.138	0.103	0.103	0.000	0.000	0.000	0.000
8	A	7	ILE	0	0.031	0.022	11.804	0.087	0.087	0.000	0.000	0.000	0.000
9	A	17	CYS	0	0.012	0.007	14.437	0.054	0.054	0.000	0.000	0.000	0.000
10	A	9	ASP	-1	-0.824	-0.861	14.176	-0.337	-0.337	0.000	0.000	0.000	0.000
11	A	10	LYS	1	0.861	0.936	13.309	0.368	0.368	0.000	0.000	0.000	0.000
12	A	11	THR	0	-0.109	-0.056	18.984	0.026	0.026	0.000	0.000	0.000	0.000
13	A	12	LEU	0	0.067	0.016	21.943	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	13	ASN	0	-0.028	0.005	24.732	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	14	PRO	0	0.089	0.048	20.022	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	15	SER	0	0.017	-0.006	21.116	-0.018	-0.018	0.000	0.000	0.000	0.000
17	A	16	PHE	0	-0.029	-0.011	23.038	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.060	0.028	16.693	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.902	0.968	19.472	0.128	0.128	0.000	0.000	0.000	0.000
20	A	20	PHE	0	-0.011	-0.003	21.086	0.004	0.004	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.027	-0.004	15.786	0.010	0.010	0.000	0.000	0.000	0.000
22	A	22	ASN	0	-0.005	-0.013	16.896	-0.032	-0.032	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.049	0.008	18.874	0.016	0.016	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.905	0.958	21.111	0.150	0.150	0.000	0.000	0.000	0.000
25	A	25	PHE	0	-0.013	0.029	14.606	0.002	0.002	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.039	0.032	15.742	0.017	0.017	0.000	0.000	0.000	0.000
27	A	27	SER	0	0.054	0.029	14.606	-0.044	-0.044	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.030	0.000	9.679	-0.032	-0.032	0.000	0.000	0.000	0.000
29	A	29	ASN	0	-0.022	0.002	11.580	0.010	0.010	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.092	0.021	13.070	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	31	GLN	0	0.053	0.034	15.524	0.003	0.003	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.023	-0.015	17.478	0.001	0.001	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.005	0.000	15.303	0.002	0.002	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.036	0.023	18.445	0.001	0.001	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.919	0.959	20.977	0.070	0.070	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.016	-0.006	20.846	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.022	-0.037	20.830	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.071	0.049	23.548	0.003	0.003	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.749	-0.832	26.245	-0.070	-0.070	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.045	-0.024	25.889	0.003	0.003	0.000	0.000	0.000	0.000
41	A	41	THR	0	-0.020	-0.024	26.906	0.002	0.002	0.000	0.000	0.000	0.000
42	A	42	GLN	0	0.087	0.038	29.478	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.037	-0.010	31.427	0.004	0.004	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.874	0.923	30.366	0.091	0.091	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.066	0.057	33.646	0.003	0.003	0.000	0.000	0.000	0.000
46	A	46	THR	0	0.044	0.020	35.628	0.005	0.005	0.000	0.000	0.000	0.000
47	A	47	GLN	0	-0.055	-0.028	34.013	0.001	0.001	0.000	0.000	0.000	0.000
48	A	48	THR	0	0.023	-0.004	36.688	0.002	0.002	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.055	0.048	39.368	0.002	0.002	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.959	0.981	41.627	0.039	0.039	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.917	0.973	41.896	0.049	0.049	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.033	0.008	41.900	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	GLN	0	-0.015	0.010	45.181	0.001	0.001	0.000	0.000	0.000	0.000
54	A	54	SER	0	0.009	0.029	46.965	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	ILE	0	-0.015	0.005	45.214	0.002	0.002	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.035	-0.022	48.487	0.002	0.002	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.810	-0.898	51.345	-0.029	-0.029	0.000	0.000	0.000	0.000
58	A	58	GLY	0	-0.017	0.013	52.566	0.001	0.001	0.000	0.000	0.000	0.000
59	A	59	GLY	0	-0.021	0.007	54.172	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.036	-0.011	51.270	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.785	-0.877	54.048	-0.030	-0.030	0.000	0.000	0.000	0.000
62	A	62	PRO	0	0.047	-0.002	54.744	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.922	0.954	52.117	0.030	0.030	0.000	0.000	0.000	0.000
64	A	64	SER	0	0.043	-0.004	50.318	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.853	0.933	50.114	0.027	0.027	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.007	0.007	51.146	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.024	0.011	47.006	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	TYR	0	0.029	-0.017	45.072	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.966	0.979	46.486	0.027	0.027	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.046	-0.075	45.134	0.000	0.000	0.000	0.000	0.000	0.000
71	A	111	CYS	0	-0.015	0.015	39.146	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.038	-0.019	42.515	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.811	-0.882	43.647	-0.032	-0.032	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.774	-0.865	40.114	-0.041	-0.041	0.000	0.000	0.000	0.000
75	A	75	TYR	0	-0.011	-0.054	35.850	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.938	-0.960	39.208	-0.034	-0.034	0.000	0.000	0.000	0.000
77	A	77	SER	0	0.003	0.020	40.116	0.001	0.001	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.015	-0.002	35.381	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.066	-0.027	35.234	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.086	0.045	35.957	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	ASN	0	-0.030	-0.003	34.083	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.036	-0.032	29.927	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.919	-0.962	31.554	-0.039	-0.039	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.770	-0.873	33.086	-0.027	-0.027	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.029	-0.009	28.539	0.001	0.001	0.000	0.000	0.000	0.000
86	A	86	PHE	0	-0.099	-0.044	27.937	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.828	-0.882	29.066	-0.026	-0.026	0.000	0.000	0.000	0.000
88	A	88	HIS	0	-0.027	0.008	28.837	0.003	0.003	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.015	-0.004	22.240	0.002	0.002	0.000	0.000	0.000	0.000
90	A	90	ALA	0	-0.022	-0.002	25.163	0.002	0.002	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.047	-0.006	27.328	0.006	0.006	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.008	0.005	23.475	0.006	0.006	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.785	-0.884	23.628	-0.020	-0.020	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.047	0.008	22.789	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	95	MET	0	-0.010	-0.005	23.757	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.046	0.026	26.336	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	97	MET	0	-0.046	-0.018	23.350	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	98	ASN	0	-0.064	-0.021	23.745	0.001	0.001	0.000	0.000	0.000	0.000
99	A	99	MET	0	0.036	0.022	26.764	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.899	0.948	30.366	0.032	0.032	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.004	-0.016	26.528	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	102	SER	0	-0.022	-0.012	29.349	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.042	0.036	30.538	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.014	0.010	31.728	0.001	0.001	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.068	-0.039	28.436	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.794	-0.891	32.277	-0.053	-0.053	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.027	0.037	35.371	0.002	0.002	0.000	0.000	0.000	0.000
108	A	108	ALA	0	-0.054	-0.033	33.894	0.001	0.001	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.781	-0.886	34.349	-0.067	-0.067	0.000	0.000	0.000	0.000
110	A	110	THR	0	0.029	0.020	36.295	0.002	0.002	0.000	0.000	0.000	0.000
111	A	112	LEU	0	-0.057	-0.040	35.219	0.001	0.001	0.000	0.000	0.000	0.000
112	A	113	ASP	-1	-0.906	-0.957	39.645	-0.050	-0.050	0.000	0.000	0.000	0.000
113	A	114	ASP	-1	-0.783	-0.812	41.772	-0.037	-0.037	0.000	0.000	0.000	0.000
114	A	115	VAL	0	-0.044	-0.043	42.161	0.003	0.003	0.000	0.000	0.000	0.000
115	A	116	LYS	1	0.934	0.987	42.765	0.043	0.043	0.000	0.000	0.000	0.000
116	A	117	ARG	1	0.893	0.941	44.320	0.038	0.038	0.000	0.000	0.000	0.000
117	A	118	LEU	0	-0.012	0.017	46.877	0.002	0.002	0.000	0.000	0.000	0.000
118	A	119	ARG	1	0.953	0.992	48.060	0.035	0.035	0.000	0.000	0.000	0.000
119	A	120	SER	0	0.015	0.013	48.345	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	121	VAL	0	0.039	0.031	43.638	0.001	0.001	0.000	0.000	0.000	0.000
121	A	122	ASP	-1	-0.696	-0.836	43.290	-0.051	-0.051	0.000	0.000	0.000	0.000
122	A	123	SER	0	-0.003	-0.010	40.632	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	124	SER	0	-0.061	-0.038	39.025	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	125	VAL	0	0.056	0.029	38.560	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	126	VAL	0	0.009	0.013	37.869	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	127	ASN	0	-0.042	-0.040	35.334	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	128	ASN	0	0.013	0.001	34.090	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	129	SER	0	0.063	0.057	33.914	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	130	LYS	1	0.933	0.979	32.340	0.073	0.073	0.000	0.000	0.000	0.000
130	A	131	THR	0	-0.074	-0.035	29.271	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	132	ILE	0	0.035	0.019	29.131	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	133	LYS	1	0.896	0.958	29.627	0.074	0.074	0.000	0.000	0.000	0.000
133	A	134	ASN	0	-0.024	-0.001	26.174	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	135	LEU	0	-0.056	-0.025	24.803	-0.012	-0.012	0.000	0.000	0.000	0.000
135	A	136	CYS	0	0.011	0.016	24.979	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	137	GLY	0	0.034	0.024	24.955	0.000	0.000	0.000	0.000	0.000	0.000
137	A	138	ILE	0	-0.006	-0.016	19.610	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	139	ALA	0	0.015	0.007	20.722	-0.009	-0.009	0.000	0.000	0.000	0.000
139	A	140	LEU	0	-0.012	0.011	22.432	0.005	0.005	0.000	0.000	0.000	0.000
140	A	141	VAL	0	-0.001	0.001	17.111	0.005	0.005	0.000	0.000	0.000	0.000
141	A	142	ILE	0	0.025	-0.004	17.213	0.001	0.001	0.000	0.000	0.000	0.000
142	A	143	SER	0	0.013	-0.009	18.477	0.013	0.013	0.000	0.000	0.000	0.000
143	A	144	ASN	0	-0.036	-0.002	19.360	0.009	0.009	0.000	0.000	0.000	0.000
144	A	145	MET	0	-0.062	-0.023	14.223	0.002	0.002	0.000	0.000	0.000	0.000
145	A	146	LEU	0	-0.050	0.011	16.118	0.010	0.010	0.000	0.000	0.000	0.000
146	A	147	PRO	0	0.000	0.013	16.548	0.007	0.007	0.000	0.000	0.000	0.000
147	A	148	ARG	1	0.947	0.994	17.061	-0.046	-0.046	0.000	0.000	0.000	0.000
148	A	149	ASN	-1	-0.933	-0.957	22.203	0.038	0.038	0.000	0.000	0.000	0.000
149	A	150	HOH	0	-0.058	-0.044	25.641	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	151	HOH	0	-0.028	-0.022	30.895	0.001	0.001	0.000	0.000	0.000	0.000
151	A	152	HOH	0	-0.020	-0.016	21.261	0.006	0.006	0.000	0.000	0.000	0.000
152	A	153	HOH	0	-0.022	-0.015	39.001	0.001	0.001	0.000	0.000	0.000	0.000
153	A	155	HOH	0	-0.016	-0.013	49.320	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	156	HOH	0	-0.056	-0.030	36.318	0.001	0.001	0.000	0.000	0.000	0.000
155	A	157	HOH	0	-0.018	-0.018	19.031	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	158	HOH	0	0.002	-0.007	45.407	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	159	HOH	0	0.029	-0.001	22.920	0.006	0.006	0.000	0.000	0.000	0.000
158	A	160	HOH	0	-0.014	-0.033	36.627	0.000	0.000	0.000	0.000	0.000	0.000
159	A	161	HOH	0	0.000	0.000	22.478	0.003	0.003	0.000	0.000	0.000	0.000
160	A	162	HOH	0	0.040	0.025	36.568	0.000	0.000	0.000	0.000	0.000	0.000
161	A	163	HOH	0	-0.035	-0.015	39.238	0.000	0.000	0.000	0.000	0.000	0.000
162	A	164	HOH	0	0.000	0.008	50.090	0.001	0.001	0.000	0.000	0.000	0.000
163	A	165	HOH	0	-0.049	-0.029	27.778	0.002	0.002	0.000	0.000	0.000	0.000
164	A	166	HOH	0	-0.054	-0.033	47.226	0.000	0.000	0.000	0.000	0.000	0.000
165	A	167	HOH	0	-0.056	-0.055	21.880	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	168	HOH	0	-0.033	-0.025	55.446	0.000	0.000	0.000	0.000	0.000	0.000
167	A	169	HOH	0	-0.013	-0.011	39.454	0.000	0.000	0.000	0.000	0.000	0.000
168	A	170	HOH	0	0.022	0.013	12.688	-0.015	-0.015	0.000	0.000	0.000	0.000
169	A	171	HOH	0	-0.015	-0.019	20.504	0.004	0.004	0.000	0.000	0.000	0.000
170	A	172	HOH	0	0.009	-0.015	37.127	0.001	0.001	0.000	0.000	0.000	0.000
171	A	173	HOH	0	-0.047	-0.036	17.404	0.005	0.005	0.000	0.000	0.000	0.000
172	A	174	HOH	0	-0.046	-0.024	56.957	0.000	0.000	0.000	0.000	0.000	0.000
173	A	175	HOH	0	-0.033	-0.035	33.100	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	176	HOH	0	-0.005	-0.008	10.650	-0.054	-0.054	0.000	0.000	0.000	0.000
175	A	177	HOH	0	-0.068	-0.042	34.838	0.000	0.000	0.000	0.000	0.000	0.000
176	A	178	HOH	0	-0.023	-0.016	44.211	0.000	0.000	0.000	0.000	0.000	0.000
177	A	179	HOH	0	-0.002	0.000	11.469	0.026	0.026	0.000	0.000	0.000	0.000
178	A	180	HOH	0	-0.052	-0.038	34.369	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	181	HOH	0	-0.004	0.011	39.742	0.000	0.000	0.000	0.000	0.000	0.000
180	A	182	HOH	0	0.042	0.028	24.367	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	183	HOH	0	-0.045	-0.029	46.649	0.000	0.000	0.000	0.000	0.000	0.000
182	A	184	HOH	0	0.046	0.029	57.844	0.000	0.000	0.000	0.000	0.000	0.000
183	A	185	HOH	0	-0.004	0.005	46.288	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	186	HOH	0	0.049	0.036	24.517	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	187	HOH	0	-0.013	-0.019	20.285	0.002	0.002	0.000	0.000	0.000	0.000
186	A	188	HOH	0	-0.068	-0.055	40.937	0.000	0.000	0.000	0.000	0.000	0.000
187	A	189	HOH	0	-0.002	0.001	47.964	0.001	0.001	0.000	0.000	0.000	0.000
188	A	191	HOH	0	-0.044	-0.039	51.509	0.000	0.000	0.000	0.000	0.000	0.000
189	A	192	HOH	0	-0.040	-0.025	40.876	0.000	0.000	0.000	0.000	0.000	0.000
190	A	193	HOH	0	-0.066	-0.039	34.275	0.001	0.001	0.000	0.000	0.000	0.000
191	A	194	HOH	0	-0.034	-0.042	29.883	0.000	0.000	0.000	0.000	0.000	0.000
192	A	195	HOH	0	-0.019	-0.019	37.052	0.001	0.001	0.000	0.000	0.000	0.000
193	A	196	HOH	0	-0.014	-0.013	17.200	0.017	0.017	0.000	0.000	0.000	0.000
194	A	198	HOH	0	-0.023	-0.013	32.836	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	199	HOH	0	0.038	0.028	8.668	-0.036	-0.036	0.000	0.000	0.000	0.000
196	A	200	HOH	0	-0.011	-0.008	43.091	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	202	HOH	0	0.018	0.016	38.610	0.000	0.000	0.000	0.000	0.000	0.000
198	A	203	HOH	0	-0.027	-0.018	17.595	-0.008	-0.008	0.000	0.000	0.000	0.000
199	A	204	HOH	0	-0.039	-0.033	21.037	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	207	HOH	0	-0.032	-0.028	47.566	0.001	0.001	0.000	0.000	0.000	0.000
201	A	208	HOH	0	0.004	-0.005	36.710	0.001	0.001	0.000	0.000	0.000	0.000
202	A	210	HOH	0	-0.027	-0.023	50.121	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	211	HOH	0	-0.044	-0.030	40.592	0.000	0.000	0.000	0.000	0.000	0.000
204	A	212	HOH	0	-0.010	-0.019	48.126	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	214	HOH	0	0.031	0.024	11.952	-0.008	-0.008	0.000	0.000	0.000	0.000
206	A	216	HOH	0	-0.064	-0.042	48.574	0.000	0.000	0.000	0.000	0.000	0.000
207	A	217	HOH	0	-0.072	-0.052	33.967	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	218	HOH	0	-0.025	-0.022	46.854	0.000	0.000	0.000	0.000	0.000	0.000
209	A	220	HOH	0	-0.034	-0.018	24.755	0.002	0.002	0.000	0.000	0.000	0.000
210	A	222	HOH	0	-0.034	-0.026	18.576	0.002	0.002	0.000	0.000	0.000	0.000
211	A	223	HOH	0	-0.033	-0.029	18.318	0.008	0.008	0.000	0.000	0.000	0.000
212	A	224	HOH	0	-0.025	-0.021	50.221	0.001	0.001	0.000	0.000	0.000	0.000
213	A	226	HOH	0	0.002	-0.012	24.946	0.002	0.002	0.000	0.000	0.000	0.000
214	A	227	HOH	0	-0.050	-0.038	56.454	0.000	0.000	0.000	0.000	0.000	0.000
215	A	228	HOH	0	-0.018	-0.015	50.149	0.001	0.001	0.000	0.000	0.000	0.000
216	A	229	HOH	0	-0.033	-0.025	27.556	0.002	0.002	0.000	0.000	0.000	0.000
217	A	230	HOH	0	0.012	0.008	37.573	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	231	HOH	0	-0.030	-0.037	25.542	0.003	0.003	0.000	0.000	0.000	0.000
219	A	233	HOH	0	0.044	0.026	28.147	0.000	0.000	0.000	0.000	0.000	0.000
220	A	234	HOH	0	-0.063	-0.047	34.642	0.000	0.000	0.000	0.000	0.000	0.000
221	A	235	HOH	0	0.010	0.013	28.928	0.001	0.001	0.000	0.000	0.000	0.000
222	A	236	HOH	0	-0.016	-0.003	54.483	0.000	0.000	0.000	0.000	0.000	0.000
223	A	237	HOH	0	-0.006	-0.010	26.767	0.001	0.001	0.000	0.000	0.000	0.000
224	A	238	HOH	0	0.055	0.038	31.889	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	240	HOH	0	-0.008	-0.015	36.127	0.000	0.000	0.000	0.000	0.000	0.000
226	A	241	HOH	0	0.013	-0.010	32.072	0.000	0.000	0.000	0.000	0.000	0.000
227	A	244	HOH	0	-0.055	-0.067	11.671	0.014	0.014	0.000	0.000	0.000	0.000
228	A	246	HOH	0	-0.028	-0.017	25.276	0.000	0.000	0.000	0.000	0.000	0.000
229	A	250	HOH	0	-0.048	-0.030	36.857	0.001	0.001	0.000	0.000	0.000	0.000
230	A	251	HOH	0	-0.011	-0.024	27.777	0.004	0.004	0.000	0.000	0.000	0.000
231	A	252	HOH	0	-0.081	-0.052	44.159	0.001	0.001	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:0:ACE)