FMO DATABASE

FMODB ID: MMK8Z

Calculation Name: 4C47-A-Xray313

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4C47

Chain ID: A

ChEMBL ID:

UniProt ID: Q8ZL65

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	193
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1678294.05837
FMO2-HF: Nuclear repulsion	1602181.846887
FMO2-HF: Total energy	-76112.211483
FMO2-MP2: Total energy	-76336.62413

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:22:ACE )

Summations of interaction energy for fragment #1(A:22: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.
2.208	2.853	-0.007	-0.309	-0.329	0

Interaction energy analysis for fragmet #1(A:22:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.016 / q_NPA : -0.022

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	24	TYR	0	-0.064	-0.025	3.815	1.352	2.035	-0.007	-0.305	-0.371
4	A	25	PHE	0	-0.057	-0.025	5.895	0.564	0.564	0.000	0.000	0.000
5	A	26	ALA	0	-0.016	-0.005	4.941	-0.123	-0.161	0.000	-0.004	0.042
6	A	27	ASP	-1	-0.824	-0.929	5.020	0.219	0.219	0.000	0.000	0.000
7	A	28	LYS	1	0.950	0.970	6.633	0.122	0.122	0.000	0.000	0.000
8	A	29	HIS	0	0.009	0.010	9.948	-0.028	-0.028	0.000	0.000	0.000
9	A	30	LEU	0	0.034	0.027	8.110	-0.008	-0.008	0.000	0.000	0.000
10	A	31	VAL	0	0.004	-0.005	10.307	-0.036	-0.036	0.000	0.000	0.000
11	A	32	GLU	-1	-0.981	-0.993	12.231	0.035	0.035	0.000	0.000	0.000
12	A	33	GLU	-1	-0.888	-0.939	13.142	0.243	0.243	0.000	0.000	0.000
13	A	34	MET	0	-0.042	-0.023	12.800	-0.005	-0.005	0.000	0.000	0.000
14	A	35	LYS	1	0.936	0.972	15.629	-0.075	-0.075	0.000	0.000	0.000
15	A	36	GLU	-1	-0.879	-0.945	18.098	0.070	0.070	0.000	0.000	0.000
16	A	37	GLN	0	0.015	0.006	18.214	0.004	0.004	0.000	0.000	0.000
17	A	38	GLN	0	-0.029	-0.012	19.783	-0.020	-0.020	0.000	0.000	0.000
18	A	39	LYS	1	0.937	0.963	21.467	-0.068	-0.068	0.000	0.000	0.000
19	A	40	GLU	-1	-0.941	-0.962	23.466	0.109	0.109	0.000	0.000	0.000
20	A	41	GLN	0	-0.068	-0.052	21.878	-0.010	-0.010	0.000	0.000	0.000
21	A	42	GLU	-1	-0.876	-0.927	25.604	0.048	0.048	0.000	0.000	0.000
22	A	43	THR	0	-0.037	-0.008	27.605	-0.008	-0.008	0.000	0.000	0.000
23	A	44	LYS	1	0.923	0.945	26.244	-0.107	-0.107	0.000	0.000	0.000
24	A	45	ILE	0	0.039	0.026	27.349	-0.003	-0.003	0.000	0.000	0.000
25	A	46	ASN	0	0.009	0.004	31.120	-0.008	-0.008	0.000	0.000	0.000
26	A	47	LEU	0	-0.094	-0.035	33.451	-0.004	-0.004	0.000	0.000	0.000
27	A	48	LEU	0	0.008	-0.007	31.880	-0.003	-0.003	0.000	0.000	0.000
28	A	49	GLU	-1	-0.897	-0.937	34.388	0.038	0.038	0.000	0.000	0.000
29	A	50	LYS	1	0.912	0.954	37.139	-0.040	-0.040	0.000	0.000	0.000
30	A	51	GLN	0	0.001	-0.020	37.822	0.000	0.000	0.000	0.000	0.000
31	A	52	GLN	0	0.028	0.026	39.091	-0.002	-0.002	0.000	0.000	0.000
32	A	53	LYS	1	0.982	0.987	40.137	-0.031	-0.031	0.000	0.000	0.000
33	A	54	GLU	-1	-0.968	-0.981	43.387	0.033	0.033	0.000	0.000	0.000
34	A	55	GLN	0	-0.046	-0.036	42.159	-0.002	-0.002	0.000	0.000	0.000
35	A	56	GLU	-1	-0.893	-0.928	45.116	0.028	0.028	0.000	0.000	0.000
36	A	57	ALA	0	-0.017	-0.013	46.835	-0.002	-0.002	0.000	0.000	0.000
37	A	58	LYS	1	0.912	0.941	47.285	-0.033	-0.033	0.000	0.000	0.000
38	A	59	ILE	0	0.054	0.036	46.915	-0.001	-0.001	0.000	0.000	0.000
39	A	60	ASN	0	0.028	0.015	50.417	-0.003	-0.003	0.000	0.000	0.000
40	A	61	LEU	0	-0.057	-0.031	53.017	-0.001	-0.001	0.000	0.000	0.000
41	A	62	LEU	0	-0.005	-0.002	51.943	-0.001	-0.001	0.000	0.000	0.000
42	A	63	GLU	-1	-0.889	-0.932	52.769	0.024	0.024	0.000	0.000	0.000
43	A	64	LYS	1	0.919	0.953	56.206	-0.019	-0.019	0.000	0.000	0.000
44	A	65	GLN	0	-0.008	-0.017	58.223	0.000	0.000	0.000	0.000	0.000
45	A	66	GLN	0	0.037	0.028	57.545	-0.001	-0.001	0.000	0.000	0.000
46	A	67	ALA	0	0.026	0.017	60.642	-0.001	-0.001	0.000	0.000	0.000
47	A	68	THR	0	-0.027	-0.019	62.721	-0.001	-0.001	0.000	0.000	0.000
48	A	69	ILE	0	0.033	0.019	61.739	-0.001	-0.001	0.000	0.000	0.000
49	A	70	ILE	0	0.009	0.044	62.083	-0.001	-0.001	0.000	0.000	0.000
50	A	71	ASN	0	-0.012	-0.004	66.090	-0.001	-0.001	0.000	0.000	0.000
51	A	72	THR	0	0.000	-0.012	68.433	-0.001	-0.001	0.000	0.000	0.000
52	A	73	THR	0	0.008	-0.028	67.583	0.000	0.000	0.000	0.000	0.000
53	A	74	LYS	1	0.966	0.997	69.742	-0.015	-0.015	0.000	0.000	0.000
54	A	75	LYS	1	0.910	0.958	72.085	-0.014	-0.014	0.000	0.000	0.000
55	A	76	VAL	0	0.034	0.019	72.642	0.000	0.000	0.000	0.000	0.000
56	A	77	THR	0	-0.052	-0.040	72.578	0.000	0.000	0.000	0.000	0.000
57	A	78	GLU	-1	-0.916	-0.963	75.524	0.012	0.012	0.000	0.000	0.000
58	A	79	VAL	0	-0.038	-0.020	78.121	0.000	0.000	0.000	0.000	0.000
59	A	80	VAL	0	0.015	0.003	76.963	0.000	0.000	0.000	0.000	0.000
60	A	81	GLY	0	0.055	0.036	79.598	0.000	0.000	0.000	0.000	0.000
61	A	82	ARG	1	0.855	0.930	81.182	-0.012	-0.012	0.000	0.000	0.000
62	A	83	VAL	0	0.000	-0.005	83.223	0.000	0.000	0.000	0.000	0.000
63	A	84	GLU	-1	-0.781	-0.885	81.956	0.013	0.013	0.000	0.000	0.000
64	A	85	ARG	1	0.913	0.942	83.946	-0.011	-0.011	0.000	0.000	0.000
65	A	86	LYS	1	0.925	0.959	86.942	-0.010	-0.010	0.000	0.000	0.000
66	A	87	GLN	0	0.009	-0.004	86.836	0.000	0.000	0.000	0.000	0.000
67	A	88	ARG	1	0.824	0.930	83.465	-0.012	-0.012	0.000	0.000	0.000
68	A	89	LEU	0	-0.084	-0.037	90.358	0.000	0.000	0.000	0.000	0.000
69	A	90	PHE	0	-0.020	0.001	93.273	0.000	0.000	0.000	0.000	0.000
70	A	91	ASP	-1	-0.891	-0.929	90.062	0.011	0.011	0.000	0.000	0.000
71	A	92	TYR	0	-0.054	-0.045	89.242	0.000	0.000	0.000	0.000	0.000
72	A	93	THR	0	0.012	-0.014	95.189	0.000	0.000	0.000	0.000	0.000
73	A	94	GLU	-1	-0.915	-0.910	91.543	0.011	0.011	0.000	0.000	0.000
74	A	95	LEU	0	-0.004	0.006	96.089	0.000	0.000	0.000	0.000	0.000
75	A	96	ASP	-1	-0.764	-0.853	98.151	0.009	0.009	0.000	0.000	0.000
76	A	97	PRO	0	0.008	0.002	99.595	0.000	0.000	0.000	0.000	0.000
77	A	98	SER	0	-0.049	-0.050	101.495	0.000	0.000	0.000	0.000	0.000
78	A	99	GLN	0	-0.067	-0.034	101.301	0.000	0.000	0.000	0.000	0.000
79	A	100	THR	0	-0.014	-0.005	102.365	0.000	0.000	0.000	0.000	0.000
80	A	101	HIS	0	-0.008	0.015	105.005	0.000	0.000	0.000	0.000	0.000
81	A	102	TYR	0	0.019	-0.003	107.593	0.000	0.000	0.000	0.000	0.000
82	A	103	PHE	0	-0.016	-0.006	102.552	0.000	0.000	0.000	0.000	0.000
83	A	104	ILE	0	0.017	0.004	102.301	0.000	0.000	0.000	0.000	0.000
84	A	105	ILE	0	0.015	0.036	99.607	0.000	0.000	0.000	0.000	0.000
85	A	106	ASN	0	0.007	-0.008	99.655	0.000	0.000	0.000	0.000	0.000
86	A	107	ASN	0	0.113	0.047	96.783	0.000	0.000	0.000	0.000	0.000
87	A	108	GLY	0	-0.020	0.001	96.885	0.000	0.000	0.000	0.000	0.000
88	A	109	ASN	0	-0.123	-0.061	98.453	0.000	0.000	0.000	0.000	0.000
89	A	110	ILE	0	0.073	0.032	101.189	0.000	0.000	0.000	0.000	0.000
90	A	111	GLY	0	-0.019	-0.006	102.439	0.000	0.000	0.000	0.000	0.000
91	A	112	LEU	0	0.012	0.007	104.406	0.000	0.000	0.000	0.000	0.000
92	A	113	ALA	0	0.002	0.000	105.276	0.000	0.000	0.000	0.000	0.000
93	A	114	GLY	0	0.024	0.009	107.170	0.000	0.000	0.000	0.000	0.000
94	A	115	ARG	1	0.806	0.898	108.024	-0.007	-0.007	0.000	0.000	0.000
95	A	116	ILE	0	-0.012	-0.009	104.873	0.000	0.000	0.000	0.000	0.000
96	A	117	LEU	0	-0.056	-0.017	109.498	0.000	0.000	0.000	0.000	0.000
97	A	118	SER	0	0.008	0.000	111.447	0.000	0.000	0.000	0.000	0.000
98	A	119	ILE	0	-0.024	-0.012	105.654	0.000	0.000	0.000	0.000	0.000
99	A	120	GLU	-1	-0.878	-0.955	108.866	0.007	0.007	0.000	0.000	0.000
100	A	121	PRO	0	-0.040	-0.013	107.738	0.000	0.000	0.000	0.000	0.000
101	A	122	ILE	0	0.007	0.002	105.812	0.000	0.000	0.000	0.000	0.000
102	A	123	ASP	-1	-0.885	-0.951	106.690	0.009	0.009	0.000	0.000	0.000
103	A	124	ASN	0	-0.016	-0.006	99.701	0.000	0.000	0.000	0.000	0.000
104	A	125	GLY	0	-0.001	0.010	102.026	0.000	0.000	0.000	0.000	0.000
105	A	126	SER	0	-0.021	-0.035	103.226	0.000	0.000	0.000	0.000	0.000
106	A	127	VAL	0	-0.024	-0.014	105.318	0.000	0.000	0.000	0.000	0.000
107	A	128	ILE	0	-0.013	0.008	103.359	0.000	0.000	0.000	0.000	0.000
108	A	129	HIS	0	0.044	0.033	107.817	0.000	0.000	0.000	0.000	0.000
109	A	130	LEU	0	-0.026	-0.022	106.723	0.000	0.000	0.000	0.000	0.000
110	A	131	ASP	-1	-0.765	-0.865	110.728	0.007	0.007	0.000	0.000	0.000
111	A	132	LEU	0	-0.014	-0.020	106.377	0.000	0.000	0.000	0.000	0.000
112	A	133	VAL	0	0.011	0.013	109.797	0.000	0.000	0.000	0.000	0.000
113	A	134	ASN	0	0.026	0.011	109.395	0.000	0.000	0.000	0.000	0.000
114	A	135	LEU	0	-0.041	-0.030	106.223	0.000	0.000	0.000	0.000	0.000
115	A	136	LEU	0	-0.031	-0.008	105.968	0.000	0.000	0.000	0.000	0.000
116	A	137	SER	0	-0.002	-0.011	110.123	0.000	0.000	0.000	0.000	0.000
117	A	138	ILE	0	0.008	0.008	109.079	0.000	0.000	0.000	0.000	0.000
118	A	139	PRO	0	0.018	0.001	111.698	0.000	0.000	0.000	0.000	0.000
119	A	140	VAL	0	-0.019	0.008	107.427	0.000	0.000	0.000	0.000	0.000
120	A	141	SER	0	0.046	0.014	109.131	0.000	0.000	0.000	0.000	0.000
121	A	142	ASN	0	-0.024	-0.015	106.769	0.000	0.000	0.000	0.000	0.000
122	A	143	LEU	0	0.029	0.031	103.687	0.000	0.000	0.000	0.000	0.000
123	A	144	ALA	0	0.061	0.041	100.631	0.000	0.000	0.000	0.000	0.000
124	A	145	PHE	0	-0.018	-0.010	100.465	0.000	0.000	0.000	0.000	0.000
125	A	146	ASN	0	-0.004	0.005	94.809	0.000	0.000	0.000	0.000	0.000
126	A	147	MET	0	0.020	0.002	97.229	0.000	0.000	0.000	0.000	0.000
127	A	148	THR	0	-0.036	-0.029	91.641	0.000	0.000	0.000	0.000	0.000
128	A	149	TRP	0	-0.012	-0.001	95.029	0.000	0.000	0.000	0.000	0.000
129	A	150	GLY	0	0.028	0.006	94.449	0.000	0.000	0.000	0.000	0.000
130	A	151	THR	0	0.051	0.022	92.373	0.000	0.000	0.000	0.000	0.000
131	A	152	LYS	1	0.865	0.924	93.410	-0.009	-0.009	0.000	0.000	0.000
132	A	153	LYS	1	0.951	0.981	87.004	-0.011	-0.011	0.000	0.000	0.000
133	A	154	PRO	0	-0.008	0.012	86.207	0.000	0.000	0.000	0.000	0.000
134	A	155	SER	0	0.026	0.002	86.730	0.000	0.000	0.000	0.000	0.000
135	A	156	GLU	-1	-0.930	-0.951	80.629	0.012	0.012	0.000	0.000	0.000
136	A	157	ALA	0	0.025	-0.008	79.248	0.000	0.000	0.000	0.000	0.000
137	A	158	LYS	1	0.938	0.970	78.137	-0.013	-0.013	0.000	0.000	0.000
138	A	159	ASP	-1	-0.875	-0.948	79.432	0.012	0.012	0.000	0.000	0.000
139	A	160	LEU	0	-0.015	-0.009	81.611	0.000	0.000	0.000	0.000	0.000
140	A	161	PRO	0	-0.030	-0.023	78.872	0.000	0.000	0.000	0.000	0.000
141	A	162	ARG	1	0.991	0.989	78.595	-0.014	-0.014	0.000	0.000	0.000
142	A	163	TRP	0	0.038	0.026	83.836	0.000	0.000	0.000	0.000	0.000
143	A	164	LYS	1	0.939	0.964	80.875	-0.014	-0.014	0.000	0.000	0.000
144	A	165	GLN	0	-0.038	-0.017	80.755	0.000	0.000	0.000	0.000	0.000
145	A	166	LEU	0	-0.019	-0.003	86.129	0.000	0.000	0.000	0.000	0.000
146	A	167	LEU	0	-0.095	-0.020	89.128	0.000	0.000	0.000	0.000	0.000
147	A	168	LEU	0	0.007	0.020	91.285	0.000	0.000	0.000	0.000	0.000
148	A	169	ASN	0	-0.024	-0.030	92.494	0.000	0.000	0.000	0.000	0.000
149	A	170	THR	0	-0.021	-0.007	94.661	0.000	0.000	0.000	0.000	0.000
150	A	171	LYS	1	0.941	0.979	95.277	-0.011	-0.011	0.000	0.000	0.000
151	A	172	MET	0	-0.045	-0.012	98.795	0.000	0.000	0.000	0.000	0.000
152	A	173	ASP	-1	-0.858	-0.928	102.335	0.010	0.010	0.000	0.000	0.000
153	A	174	SER	0	-0.093	-0.046	104.216	0.000	0.000	0.000	0.000	0.000
154	A	175	THR	0	0.016	-0.004	107.540	0.000	0.000	0.000	0.000	0.000
155	A	176	ILE	0	-0.027	-0.016	110.033	0.000	0.000	0.000	0.000	0.000
156	A	177	GLU	-1	-0.899	-0.940	110.779	0.007	0.007	0.000	0.000	0.000
157	A	178	LEU	0	-0.057	-0.027	108.807	0.000	0.000	0.000	0.000	0.000
158	A	179	LEU	0	0.064	0.013	112.786	0.000	0.000	0.000	0.000	0.000
159	A	180	PRO	0	-0.031	-0.017	113.793	0.000	0.000	0.000	0.000	0.000
160	A	181	GLY	0	-0.010	0.007	114.054	0.000	0.000	0.000	0.000	0.000
161	A	182	ALA	0	-0.029	-0.012	115.778	0.000	0.000	0.000	0.000	0.000
162	A	183	TRP	0	-0.040	-0.029	110.911	0.000	0.000	0.000	0.000	0.000
163	A	184	THR	0	-0.001	-0.008	113.265	0.000	0.000	0.000	0.000	0.000
164	A	185	ASN	0	0.012	0.006	113.021	0.000	0.000	0.000	0.000	0.000
165	A	186	VAL	0	-0.004	0.006	107.905	0.000	0.000	0.000	0.000	0.000
166	A	187	THR	0	0.000	0.002	109.301	0.000	0.000	0.000	0.000	0.000
167	A	188	LEU	0	-0.013	-0.007	103.286	0.000	0.000	0.000	0.000	0.000
168	A	189	THR	0	-0.004	-0.023	104.505	0.000	0.000	0.000	0.000	0.000
169	A	190	LEU	0	-0.008	0.012	100.484	0.000	0.000	0.000	0.000	0.000
170	A	191	LYS	1	0.915	0.942	100.728	-0.009	-0.009	0.000	0.000	0.000
171	A	192	GLY	0	0.007	-0.013	98.188	0.000	0.000	0.000	0.000	0.000
172	A	193	VAL	0	0.009	0.005	97.097	0.000	0.000	0.000	0.000	0.000
173	A	194	SER	0	0.025	0.060	99.835	0.000	0.000	0.000	0.000	0.000
174	A	195	PRO	0	0.144	0.053	101.977	0.000	0.000	0.000	0.000	0.000
175	A	196	ASN	0	-0.028	-0.011	102.181	0.000	0.000	0.000	0.000	0.000
176	A	197	ASN	0	-0.085	-0.058	98.069	0.000	0.000	0.000	0.000	0.000
177	A	198	LEU	0	-0.024	-0.006	98.168	0.000	0.000	0.000	0.000	0.000
178	A	199	LYS	1	0.918	0.961	96.995	-0.009	-0.009	0.000	0.000	0.000
179	A	200	TYR	0	-0.140	-0.123	91.792	0.000	0.000	0.000	0.000	0.000
180	A	201	LEU	0	0.048	0.021	96.459	0.000	0.000	0.000	0.000	0.000
181	A	202	LYS	1	0.909	0.977	89.475	-0.011	-0.011	0.000	0.000	0.000
182	A	203	ILE	0	0.010	-0.003	95.987	0.000	0.000	0.000	0.000	0.000
183	A	204	GLY	0	0.042	0.008	96.426	0.000	0.000	0.000	0.000	0.000
184	A	205	ILE	0	-0.026	-0.005	97.476	0.000	0.000	0.000	0.000	0.000
185	A	206	ASP	-1	-0.889	-0.953	96.706	0.011	0.011	0.000	0.000	0.000
186	A	207	MET	0	-0.001	-0.015	97.908	0.000	0.000	0.000	0.000	0.000
187	A	208	GLU	-1	-0.941	-0.937	96.581	0.011	0.011	0.000	0.000	0.000
188	A	209	ASN	0	-0.035	-0.028	99.392	0.000	0.000	0.000	0.000	0.000
189	A	210	VAL	0	0.011	0.013	102.721	0.000	0.000	0.000	0.000	0.000
190	A	211	ILE	0	-0.042	-0.015	104.701	0.000	0.000	0.000	0.000	0.000
191	A	212	PHE	0	-0.035	-0.034	104.054	0.000	0.000	0.000	0.000	0.000
192	A	213	ASP	-1	-0.894	-0.947	109.390	0.007	0.007	0.000	0.000	0.000
193	A	214	NME	0	-0.032	0.000	113.096	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:22:ACE )