FMO DATABASE

FMODB ID: LZJG9

Calculation Name: 3E20-K-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3E20

Chain ID: K

ChEMBL ID:

UniProt ID: P79063

Base Structure: X-ray

Registration Date: 2023-06-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	175
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1744010.3785
FMO2-HF: Nuclear repulsion	1671389.440173
FMO2-HF: Total energy	-72620.938327
FMO2-MP2: Total energy	-72827.569564

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(K:5:ALA)

Summations of interaction energy for fragment #1(K:5:ALA)

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.
-30.628	-23.247	12.422	-10.283	-9.523	-0.072

Interaction energy analysis for fragmet #1(K:5:ALA)

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 : 0.008

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	K	7	LYS	1	0.884	0.928	3.365	-3.456	-1.050	-0.006	-1.296	-1.104	0.004
4	K	8	ALA	0	-0.004	-0.009	1.996	-2.877	-2.080	2.523	-1.569	-1.752	0.012
5	K	9	ILE	0	0.044	0.030	3.795	-1.084	-0.765	0.002	-0.077	-0.244	0.000
6	K	10	GLU	-1	-0.832	-0.924	5.520	0.128	0.128	0.000	0.000	0.000	0.000
7	K	11	ILE	0	-0.080	-0.043	6.740	0.009	0.009	0.000	0.000	0.000	0.000
8	K	12	TRP	0	0.001	0.001	7.362	-0.023	-0.023	0.000	0.000	0.000	0.000
9	K	13	LYS	1	0.907	0.948	8.934	0.435	0.435	0.000	0.000	0.000	0.000
10	K	14	ILE	0	0.006	0.003	11.453	0.035	0.035	0.000	0.000	0.000	0.000
11	K	15	ARG	1	0.884	0.935	9.629	-0.076	-0.076	0.000	0.000	0.000	0.000
12	K	16	ARG	1	0.804	0.872	13.234	0.297	0.297	0.000	0.000	0.000	0.000
13	K	17	LEU	0	-0.025	0.010	15.138	0.009	0.009	0.000	0.000	0.000	0.000
14	K	18	VAL	0	-0.040	-0.018	17.242	0.020	0.020	0.000	0.000	0.000	0.000
15	K	19	LYS	1	0.837	0.915	16.634	0.206	0.206	0.000	0.000	0.000	0.000
16	K	33	THR	0	-0.019	-0.023	26.497	-0.003	-0.003	0.000	0.000	0.000	0.000
17	K	34	LEU	0	0.016	0.016	28.485	0.007	0.007	0.000	0.000	0.000	0.000
18	K	35	ILE	0	0.032	0.003	23.135	0.001	0.001	0.000	0.000	0.000	0.000
19	K	36	ILE	0	-0.042	-0.006	25.554	-0.003	-0.003	0.000	0.000	0.000	0.000
20	K	37	PRO	0	-0.002	0.003	24.501	0.020	0.020	0.000	0.000	0.000	0.000
21	K	45	TYR	0	0.010	-0.014	30.775	-0.002	-0.002	0.000	0.000	0.000	0.000
22	K	46	SER	0	0.015	0.002	34.164	-0.001	-0.001	0.000	0.000	0.000	0.000
23	K	47	ASN	0	-0.021	-0.013	37.016	-0.004	-0.004	0.000	0.000	0.000	0.000
24	K	48	MET	0	-0.021	0.005	34.952	0.001	0.001	0.000	0.000	0.000	0.000
25	K	49	LEU	0	0.027	0.016	35.270	-0.001	-0.001	0.000	0.000	0.000	0.000
26	K	50	ALA	0	-0.005	0.006	39.638	-0.003	-0.003	0.000	0.000	0.000	0.000
27	K	51	GLU	-1	-0.945	-0.979	43.395	0.016	0.016	0.000	0.000	0.000	0.000
28	K	52	GLU	-1	-0.953	-0.970	38.952	0.023	0.023	0.000	0.000	0.000	0.000
29	K	74	SER	0	0.019	-0.001	31.043	0.002	0.002	0.000	0.000	0.000	0.000
30	K	75	THR	0	0.034	-0.006	30.777	-0.001	-0.001	0.000	0.000	0.000	0.000
31	K	76	ARG	1	0.860	0.922	32.774	-0.014	-0.014	0.000	0.000	0.000	0.000
32	K	77	GLU	-1	-0.918	-0.942	34.627	0.002	0.002	0.000	0.000	0.000	0.000
33	K	78	ARG	1	0.772	0.865	25.912	-0.013	-0.013	0.000	0.000	0.000	0.000
34	K	79	LEU	0	0.007	0.016	28.101	0.001	0.001	0.000	0.000	0.000	0.000
35	K	89	GLY	0	0.069	0.036	20.888	0.009	0.009	0.000	0.000	0.000	0.000
36	K	90	LEU	0	-0.073	-0.036	22.091	-0.005	-0.005	0.000	0.000	0.000	0.000
37	K	91	VAL	0	0.014	0.017	20.039	-0.004	-0.004	0.000	0.000	0.000	0.000
38	K	92	ILE	0	0.018	0.001	22.761	-0.017	-0.017	0.000	0.000	0.000	0.000
39	K	110	ASP	-1	-0.825	-0.884	21.676	0.016	0.016	0.000	0.000	0.000	0.000
40	K	111	PHE	0	-0.065	-0.036	16.978	0.004	0.004	0.000	0.000	0.000	0.000
41	K	130	THR	0	0.038	0.017	22.360	0.000	0.000	0.000	0.000	0.000	0.000
42	K	131	GLU	-1	-0.895	-0.983	21.546	0.075	0.075	0.000	0.000	0.000	0.000
43	K	132	ALA	0	-0.020	0.000	21.249	0.024	0.024	0.000	0.000	0.000	0.000
44	K	133	LEU	0	0.008	0.004	16.891	0.023	0.023	0.000	0.000	0.000	0.000
45	K	134	ALA	0	-0.028	-0.006	16.541	0.023	0.023	0.000	0.000	0.000	0.000
46	K	135	GLU	-1	-0.937	-0.976	16.953	0.251	0.251	0.000	0.000	0.000	0.000
47	K	136	LEU	0	0.023	0.027	14.413	0.053	0.053	0.000	0.000	0.000	0.000
48	K	137	LEU	0	-0.115	-0.042	12.024	0.123	0.123	0.000	0.000	0.000	0.000
49	K	274	ASN	0	0.075	0.025	13.523	-0.056	-0.056	0.000	0.000	0.000	0.000
50	K	275	VAL	0	-0.028	-0.021	9.535	-0.070	-0.070	0.000	0.000	0.000	0.000
51	K	276	LYS	1	0.930	0.956	8.056	-0.432	-0.432	0.000	0.000	0.000	0.000
52	K	277	TYR	0	0.060	0.038	7.764	-0.147	-0.147	0.000	0.000	0.000	0.000
53	K	278	VAL	0	-0.028	-0.016	9.176	-0.115	-0.115	0.000	0.000	0.000	0.000
54	K	279	GLN	0	0.034	0.020	3.421	0.981	1.242	0.002	-0.051	-0.213	0.000
55	K	280	GLU	-1	-0.745	-0.836	6.807	-0.895	-0.895	0.000	0.000	0.000	0.000
56	K	281	LYS	1	0.902	0.957	8.129	0.174	0.174	0.000	0.000	0.000	0.000
57	K	282	LYS	1	0.896	0.952	7.368	-0.056	-0.056	0.000	0.000	0.000	0.000
58	K	283	LEU	0	-0.024	-0.006	4.991	0.097	0.097	0.000	0.000	0.000	0.000
59	K	284	ILE	0	0.031	0.023	8.673	0.041	0.041	0.000	0.000	0.000	0.000
60	K	285	GLN	0	-0.049	-0.027	11.664	0.083	0.083	0.000	0.000	0.000	0.000
61	K	286	ARG	1	0.787	0.893	7.660	0.866	0.866	0.000	0.000	0.000	0.000
62	K	287	PHE	0	-0.016	-0.012	12.248	0.019	0.019	0.000	0.000	0.000	0.000
63	K	288	PHE	0	0.013	-0.006	13.618	0.047	0.047	0.000	0.000	0.000	0.000
64	K	289	ASP	-1	-0.827	-0.911	16.059	-0.230	-0.230	0.000	0.000	0.000	0.000
65	K	290	GLU	-1	-0.811	-0.852	15.693	-0.285	-0.285	0.000	0.000	0.000	0.000
66	K	291	ILE	0	-0.005	0.005	18.398	0.024	0.024	0.000	0.000	0.000	0.000
67	K	292	SER	0	-0.079	-0.057	19.874	0.026	0.026	0.000	0.000	0.000	0.000
68	K	293	LEU	0	-0.092	-0.040	21.259	0.028	0.028	0.000	0.000	0.000	0.000
69	K	294	ASP	-1	-0.880	-0.928	23.112	-0.200	-0.200	0.000	0.000	0.000	0.000
70	K	295	SER	0	-0.048	-0.049	19.339	0.013	0.013	0.000	0.000	0.000	0.000
71	K	296	GLY	0	0.055	0.040	22.533	0.011	0.011	0.000	0.000	0.000	0.000
72	K	297	LYS	1	0.775	0.857	17.236	0.291	0.291	0.000	0.000	0.000	0.000
73	K	298	TYR	0	-0.067	-0.042	17.003	-0.064	-0.064	0.000	0.000	0.000	0.000
74	K	299	CYS	0	0.078	0.060	16.814	0.039	0.039	0.000	0.000	0.000	0.000
75	K	300	PHE	0	-0.082	-0.021	16.242	-0.082	-0.082	0.000	0.000	0.000	0.000
76	K	301	GLY	0	0.113	0.038	18.999	0.022	0.022	0.000	0.000	0.000	0.000
77	K	302	VAL	0	-0.030	-0.015	19.042	-0.026	-0.026	0.000	0.000	0.000	0.000
78	K	303	VAL	0	0.042	0.034	20.022	-0.019	-0.019	0.000	0.000	0.000	0.000
79	K	304	ASP	-1	-0.770	-0.876	20.710	-0.313	-0.313	0.000	0.000	0.000	0.000
80	K	305	THR	0	-0.018	-0.042	14.571	-0.024	-0.024	0.000	0.000	0.000	0.000
81	K	306	MET	0	-0.076	-0.034	15.058	-0.036	-0.036	0.000	0.000	0.000	0.000
82	K	307	ASN	0	0.021	0.005	18.781	0.001	0.001	0.000	0.000	0.000	0.000
83	K	308	ALA	0	0.024	0.008	17.628	0.012	0.012	0.000	0.000	0.000	0.000
84	K	309	LEU	0	-0.113	-0.050	13.437	-0.032	-0.032	0.000	0.000	0.000	0.000
85	K	310	GLN	0	-0.099	-0.053	16.775	0.002	0.002	0.000	0.000	0.000	0.000
86	K	311	GLU	-1	-0.874	-0.925	20.203	-0.191	-0.191	0.000	0.000	0.000	0.000
87	K	312	GLY	0	-0.047	-0.021	20.363	-0.014	-0.014	0.000	0.000	0.000	0.000
88	K	313	ALA	0	0.019	0.000	14.872	-0.003	-0.003	0.000	0.000	0.000	0.000
89	K	314	VAL	0	0.010	0.019	12.081	0.007	0.007	0.000	0.000	0.000	0.000
90	K	315	GLU	-1	-0.893	-0.928	9.639	-0.611	-0.611	0.000	0.000	0.000	0.000
91	K	316	THR	0	-0.006	-0.040	6.540	-0.135	-0.135	0.000	0.000	0.000	0.000
92	K	317	LEU	0	-0.025	0.005	8.084	0.120	0.120	0.000	0.000	0.000	0.000
93	K	318	LEU	0	-0.004	-0.012	7.393	-0.502	-0.502	0.000	0.000	0.000	0.000
94	K	319	CYS	0	0.002	0.000	8.810	0.331	0.331	0.000	0.000	0.000	0.000
95	K	320	PHE	0	0.030	0.014	9.852	-0.173	-0.173	0.000	0.000	0.000	0.000
96	K	321	ALA	0	0.014	0.009	10.340	0.016	0.016	0.000	0.000	0.000	0.000
97	K	322	ASP	-1	-0.892	-0.930	11.719	-0.296	-0.296	0.000	0.000	0.000	0.000
98	K	323	LEU	0	-0.023	-0.026	14.692	0.050	0.050	0.000	0.000	0.000	0.000
99	K	324	ASP	-1	-0.832	-0.885	16.456	-0.229	-0.229	0.000	0.000	0.000	0.000
100	K	325	MET	0	0.028	0.017	18.597	0.020	0.020	0.000	0.000	0.000	0.000
101	K	326	ILE	0	-0.056	-0.010	19.683	-0.029	-0.029	0.000	0.000	0.000	0.000
102	K	327	ARG	1	0.928	0.973	19.411	0.332	0.332	0.000	0.000	0.000	0.000
103	K	328	TYR	0	0.010	-0.020	22.739	0.009	0.009	0.000	0.000	0.000	0.000
104	K	339	ILE	0	-0.006	0.001	23.091	0.000	0.000	0.000	0.000	0.000	0.000
105	K	340	THR	0	-0.032	-0.021	26.570	0.000	0.000	0.000	0.000	0.000	0.000
106	K	341	TYR	0	0.026	-0.011	19.848	-0.024	-0.024	0.000	0.000	0.000	0.000
107	K	342	MET	0	-0.009	0.018	24.147	0.019	0.019	0.000	0.000	0.000	0.000
108	K	343	THR	0	-0.017	-0.046	23.183	-0.024	-0.024	0.000	0.000	0.000	0.000
109	K	344	LYS	1	0.756	0.864	23.519	0.234	0.234	0.000	0.000	0.000	0.000
110	K	345	GLU	-1	-0.779	-0.861	27.300	-0.205	-0.205	0.000	0.000	0.000	0.000
111	K	346	GLN	0	-0.032	-0.019	27.948	-0.001	-0.001	0.000	0.000	0.000	0.000
112	K	347	GLU	-1	-0.922	-0.963	31.198	-0.140	-0.140	0.000	0.000	0.000	0.000
113	K	348	GLU	-1	-0.969	-0.989	34.365	-0.117	-0.117	0.000	0.000	0.000	0.000
114	K	349	LYS	1	0.795	0.890	34.370	0.119	0.119	0.000	0.000	0.000	0.000
115	K	350	ASP	-1	-0.869	-0.914	34.922	-0.108	-0.108	0.000	0.000	0.000	0.000
116	K	351	SER	0	0.004	0.003	32.849	0.003	0.003	0.000	0.000	0.000	0.000
117	K	369	SER	0	-0.008	-0.010	24.762	0.000	0.000	0.000	0.000	0.000	0.000
118	K	370	SER	0	0.025	0.022	25.242	0.001	0.001	0.000	0.000	0.000	0.000
119	K	371	MET	0	-0.043	-0.005	19.017	-0.003	-0.003	0.000	0.000	0.000	0.000
120	K	372	LEU	0	0.069	0.034	17.711	-0.004	-0.004	0.000	0.000	0.000	0.000
121	K	373	LEU	0	-0.002	-0.011	15.726	-0.021	-0.021	0.000	0.000	0.000	0.000
122	K	374	SER	0	0.027	0.000	13.145	-0.076	-0.076	0.000	0.000	0.000	0.000
123	K	375	GLU	-1	-0.830	-0.889	12.763	-0.422	-0.422	0.000	0.000	0.000	0.000
124	K	376	TRP	0	0.016	-0.017	14.501	-0.019	-0.019	0.000	0.000	0.000	0.000
125	K	377	LEU	0	0.016	0.012	11.447	0.006	0.006	0.000	0.000	0.000	0.000
126	K	378	ALA	0	-0.018	-0.007	9.929	-0.083	-0.083	0.000	0.000	0.000	0.000
127	K	379	GLU	-1	-0.857	-0.919	10.986	-0.421	-0.421	0.000	0.000	0.000	0.000
128	K	380	HIS	1	0.827	0.892	12.994	0.438	0.438	0.000	0.000	0.000	0.000
129	K	381	TYR	0	0.035	0.016	6.726	-0.150	-0.150	0.000	0.000	0.000	0.000
130	K	382	LYS	1	0.829	0.902	7.636	0.533	0.533	0.000	0.000	0.000	0.000
131	K	383	ASP	-1	-0.884	-0.919	11.763	-0.278	-0.278	0.000	0.000	0.000	0.000
132	K	384	TYR	0	0.010	0.008	13.919	0.039	0.039	0.000	0.000	0.000	0.000
133	K	385	GLY	0	-0.006	0.002	12.580	-0.008	-0.008	0.000	0.000	0.000	0.000
134	K	386	ALA	0	0.011	0.036	9.072	0.013	0.013	0.000	0.000	0.000	0.000
135	K	387	ASN	0	-0.081	-0.053	5.378	0.164	0.164	0.000	0.000	0.000	0.000
136	K	388	LEU	0	0.030	0.016	5.987	0.128	0.128	0.000	0.000	0.000	0.000
137	K	389	GLU	-1	-0.873	-0.954	2.175	-23.474	-19.958	9.902	-7.268	-6.151	-0.088
138	K	390	PHE	0	-0.027	-0.011	4.307	1.093	1.175	-0.001	-0.022	-0.059	0.000
139	K	391	VAL	0	-0.032	-0.011	5.990	-0.151	-0.151	0.000	0.000	0.000	0.000
140	K	392	SER	0	-0.030	-0.045	8.729	0.190	0.190	0.000	0.000	0.000	0.000
141	K	393	ASP	-1	-0.814	-0.876	11.998	-0.359	-0.359	0.000	0.000	0.000	0.000
142	K	394	ARG	1	0.836	0.897	13.877	0.310	0.310	0.000	0.000	0.000	0.000
143	K	395	SER	0	-0.051	-0.045	12.701	0.055	0.055	0.000	0.000	0.000	0.000
144	K	396	GLN	0	-0.005	0.007	15.239	-0.040	-0.040	0.000	0.000	0.000	0.000
145	K	397	GLU	-1	-0.734	-0.898	14.027	-0.291	-0.291	0.000	0.000	0.000	0.000
146	K	398	GLY	0	0.080	0.040	13.693	-0.046	-0.046	0.000	0.000	0.000	0.000
147	K	399	MET	0	-0.063	-0.039	14.408	-0.002	-0.002	0.000	0.000	0.000	0.000
148	K	400	GLN	0	-0.047	-0.032	18.085	0.015	0.015	0.000	0.000	0.000	0.000
149	K	401	PHE	0	-0.012	0.005	12.607	0.001	0.001	0.000	0.000	0.000	0.000
150	K	402	VAL	0	0.008	-0.008	15.429	0.001	0.001	0.000	0.000	0.000	0.000
151	K	403	LYS	1	0.884	0.936	17.727	0.228	0.228	0.000	0.000	0.000	0.000
152	K	404	GLY	0	-0.012	-0.001	20.499	0.033	0.033	0.000	0.000	0.000	0.000
153	K	405	PHE	0	-0.008	-0.004	17.941	0.007	0.007	0.000	0.000	0.000	0.000
154	K	406	GLY	0	0.042	0.028	19.197	-0.015	-0.015	0.000	0.000	0.000	0.000
155	K	407	GLY	0	-0.053	-0.017	15.748	-0.001	-0.001	0.000	0.000	0.000	0.000
156	K	408	ILE	0	-0.014	-0.026	13.423	-0.099	-0.099	0.000	0.000	0.000	0.000
157	K	409	GLY	0	0.029	0.017	13.077	0.097	0.097	0.000	0.000	0.000	0.000
158	K	410	ALA	0	-0.027	-0.018	11.833	-0.174	-0.174	0.000	0.000	0.000	0.000
159	K	411	VAL	0	0.030	0.035	11.148	0.086	0.086	0.000	0.000	0.000	0.000
160	K	412	MET	0	0.030	0.020	13.240	-0.043	-0.043	0.000	0.000	0.000	0.000
161	K	413	ARG	1	0.798	0.888	11.648	0.438	0.438	0.000	0.000	0.000	0.000
162	K	414	TYR	0	-0.047	-0.024	16.189	0.036	0.036	0.000	0.000	0.000	0.000
163	K	415	GLN	0	-0.015	-0.016	19.832	-0.016	-0.016	0.000	0.000	0.000	0.000
164	K	416	LEU	0	-0.024	-0.022	20.059	0.014	0.014	0.000	0.000	0.000	0.000
165	K	417	ASP	-1	-0.831	-0.902	23.762	-0.188	-0.188	0.000	0.000	0.000	0.000
166	K	418	LEU	0	-0.048	-0.016	21.947	-0.012	-0.012	0.000	0.000	0.000	0.000
167	K	419	SER	0	-0.017	-0.014	25.811	0.006	0.006	0.000	0.000	0.000	0.000
168	K	420	MET	0	-0.079	-0.044	25.701	-0.004	-0.004	0.000	0.000	0.000	0.000
169	K	421	LEU	0	-0.049	-0.046	27.319	-0.013	-0.013	0.000	0.000	0.000	0.000
170	K	422	ASP	-1	-0.878	-0.942	30.435	-0.165	-0.165	0.000	0.000	0.000	0.000
171	K	423	PRO	0	-0.093	-0.037	32.309	-0.002	-0.002	0.000	0.000	0.000	0.000
172	K	424	GLU	-1	-0.921	-0.952	33.060	-0.147	-0.147	0.000	0.000	0.000	0.000
173	K	425	SER	0	-0.050	-0.024	34.763	-0.005	-0.005	0.000	0.000	0.000	0.000
174	K	426	ASP	-1	-0.886	-0.920	37.406	-0.107	-0.107	0.000	0.000	0.000	0.000
175	K	427	GLU	-1	-1.076	-1.043	38.789	-0.100	-0.100	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(K:5:ALA)