FMO DATABASE

FMODB ID: JL3Y9

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	OptH
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
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1742259.317737
FMO2-HF: Nuclear repulsion	1669642.703626
FMO2-HF: Total energy	-72616.614111
FMO2-MP2: Total energy	-72823.564384

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.
-31.075	-21.217	7.227	-8.359	-8.726	-0.018

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 : 0.054 / q_NPA : 0.027

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	0.902	0.923	3.218	-5.571	-1.952	0.007	-1.949	-1.677	0.009
4	K	8	ALA	0	-0.050	-0.036	1.906	-5.610	-5.311	4.437	-2.278	-2.458	0.019
5	K	9	ILE	0	0.050	0.039	3.531	-2.260	-2.004	0.000	0.105	-0.362	0.001
6	K	10	GLU	-1	-0.916	-0.961	5.231	0.330	0.445	-0.001	-0.003	-0.110	0.000
7	K	11	ILE	0	-0.065	-0.041	6.435	-0.141	-0.141	0.000	0.000	0.000	0.000
8	K	12	TRP	0	0.020	0.011	7.221	-0.106	-0.106	0.000	0.000	0.000	0.000
9	K	13	LYS	1	1.015	0.996	8.657	0.154	0.154	0.000	0.000	0.000	0.000
10	K	14	ILE	0	0.019	0.020	11.108	-0.002	-0.002	0.000	0.000	0.000	0.000
11	K	15	ARG	1	0.914	0.959	9.506	-0.427	-0.427	0.000	0.000	0.000	0.000
12	K	16	ARG	1	0.861	0.921	13.168	0.174	0.174	0.000	0.000	0.000	0.000
13	K	17	LEU	0	0.015	0.036	15.028	-0.016	-0.016	0.000	0.000	0.000	0.000
14	K	18	VAL	0	-0.043	-0.001	16.996	0.002	0.002	0.000	0.000	0.000	0.000
15	K	19	LYS	1	0.959	0.977	16.431	0.012	0.012	0.000	0.000	0.000	0.000
16	K	33	THR	0	0.020	0.006	25.231	0.001	0.001	0.000	0.000	0.000	0.000
17	K	34	LEU	0	-0.019	-0.015	26.993	0.001	0.001	0.000	0.000	0.000	0.000
18	K	35	ILE	0	0.023	0.007	22.813	0.006	0.006	0.000	0.000	0.000	0.000
19	K	36	ILE	0	-0.032	-0.005	24.943	-0.009	-0.009	0.000	0.000	0.000	0.000
20	K	37	PRO	0	-0.006	0.006	24.259	0.026	0.026	0.000	0.000	0.000	0.000
21	K	45	TYR	0	0.015	-0.005	30.302	-0.001	-0.001	0.000	0.000	0.000	0.000
22	K	46	SER	0	0.009	-0.005	33.881	-0.003	-0.003	0.000	0.000	0.000	0.000
23	K	47	ASN	0	-0.021	-0.011	36.602	-0.003	-0.003	0.000	0.000	0.000	0.000
24	K	48	MET	0	-0.011	0.008	34.537	-0.001	-0.001	0.000	0.000	0.000	0.000
25	K	49	LEU	0	0.007	0.002	35.378	-0.002	-0.002	0.000	0.000	0.000	0.000
26	K	50	ALA	0	-0.038	-0.020	39.305	-0.004	-0.004	0.000	0.000	0.000	0.000
27	K	51	GLU	-1	-0.955	-0.987	43.079	0.034	0.034	0.000	0.000	0.000	0.000
28	K	52	GLU	-1	-0.961	-0.970	39.096	0.059	0.059	0.000	0.000	0.000	0.000
29	K	74	SER	0	0.007	-0.001	31.127	0.002	0.002	0.000	0.000	0.000	0.000
30	K	75	THR	0	0.058	-0.006	30.596	-0.002	-0.002	0.000	0.000	0.000	0.000
31	K	76	ARG	1	0.896	0.944	32.454	-0.040	-0.040	0.000	0.000	0.000	0.000
32	K	77	GLU	-1	-0.928	-0.949	34.327	0.026	0.026	0.000	0.000	0.000	0.000
33	K	78	ARG	1	0.883	0.967	26.211	-0.059	-0.059	0.000	0.000	0.000	0.000
34	K	79	LEU	0	-0.006	0.005	27.881	-0.001	-0.001	0.000	0.000	0.000	0.000
35	K	89	GLY	0	0.016	0.000	21.488	0.014	0.014	0.000	0.000	0.000	0.000
36	K	90	LEU	0	-0.023	-0.009	22.119	-0.009	-0.009	0.000	0.000	0.000	0.000
37	K	91	VAL	0	-0.010	-0.001	19.593	-0.006	-0.006	0.000	0.000	0.000	0.000
38	K	92	ILE	0	0.016	0.010	22.182	-0.014	-0.014	0.000	0.000	0.000	0.000
39	K	110	ASP	-1	-0.881	-0.950	21.600	0.075	0.075	0.000	0.000	0.000	0.000
40	K	111	PHE	0	-0.057	-0.021	16.369	0.005	0.005	0.000	0.000	0.000	0.000
41	K	130	THR	0	0.045	0.016	22.333	-0.003	-0.003	0.000	0.000	0.000	0.000
42	K	131	GLU	-1	-0.906	-0.993	21.509	0.180	0.180	0.000	0.000	0.000	0.000
43	K	132	ALA	0	-0.043	0.003	21.069	0.032	0.032	0.000	0.000	0.000	0.000
44	K	133	LEU	0	0.035	0.004	16.088	0.032	0.032	0.000	0.000	0.000	0.000
45	K	134	ALA	0	-0.054	-0.020	16.319	0.045	0.045	0.000	0.000	0.000	0.000
46	K	135	GLU	-1	-0.940	-0.972	16.899	0.395	0.395	0.000	0.000	0.000	0.000
47	K	136	LEU	0	-0.009	0.011	14.248	0.063	0.063	0.000	0.000	0.000	0.000
48	K	137	LEU	0	-0.118	-0.051	11.211	0.141	0.141	0.000	0.000	0.000	0.000
49	K	274	ASN	0	0.043	0.008	13.082	-0.066	-0.066	0.000	0.000	0.000	0.000
50	K	275	VAL	0	0.005	-0.005	8.555	-0.079	-0.079	0.000	0.000	0.000	0.000
51	K	276	LYS	1	0.997	0.985	7.178	-0.699	-0.699	0.000	0.000	0.000	0.000
52	K	277	TYR	0	0.054	0.041	7.651	-0.228	-0.228	0.000	0.000	0.000	0.000
53	K	278	VAL	0	-0.034	-0.021	8.995	-0.134	-0.134	0.000	0.000	0.000	0.000
54	K	279	GLN	0	0.006	-0.005	3.132	0.945	1.298	0.013	-0.114	-0.252	0.000
55	K	280	GLU	-1	-0.749	-0.824	7.265	-0.804	-0.804	0.000	0.000	0.000	0.000
56	K	281	LYS	1	0.902	0.951	8.280	0.149	0.149	0.000	0.000	0.000	0.000
57	K	282	LYS	1	0.944	0.971	8.673	0.139	0.139	0.000	0.000	0.000	0.000
58	K	283	LEU	0	0.002	-0.003	5.445	0.128	0.128	0.000	0.000	0.000	0.000
59	K	284	ILE	0	0.044	0.021	8.670	0.043	0.043	0.000	0.000	0.000	0.000
60	K	285	GLN	0	-0.015	-0.013	11.825	0.096	0.096	0.000	0.000	0.000	0.000
61	K	286	ARG	1	0.871	0.944	7.576	1.196	1.196	0.000	0.000	0.000	0.000
62	K	287	PHE	0	-0.012	-0.019	12.489	0.033	0.033	0.000	0.000	0.000	0.000
63	K	288	PHE	0	-0.002	-0.012	14.019	0.054	0.054	0.000	0.000	0.000	0.000
64	K	289	ASP	-1	-0.868	-0.934	16.179	-0.324	-0.324	0.000	0.000	0.000	0.000
65	K	290	GLU	-1	-0.869	-0.882	16.064	-0.377	-0.377	0.000	0.000	0.000	0.000
66	K	291	ILE	0	-0.061	-0.027	18.665	0.014	0.014	0.000	0.000	0.000	0.000
67	K	292	SER	0	-0.107	-0.051	20.606	0.041	0.041	0.000	0.000	0.000	0.000
68	K	293	LEU	0	-0.077	-0.049	21.335	0.029	0.029	0.000	0.000	0.000	0.000
69	K	294	ASP	-1	-0.970	-0.963	22.761	-0.216	-0.216	0.000	0.000	0.000	0.000
70	K	295	SER	0	-0.092	-0.089	19.791	0.012	0.012	0.000	0.000	0.000	0.000
71	K	296	GLY	0	0.051	0.019	22.138	0.021	0.021	0.000	0.000	0.000	0.000
72	K	297	LYS	1	0.866	0.930	17.607	0.355	0.355	0.000	0.000	0.000	0.000
73	K	298	TYR	0	0.001	-0.027	17.513	-0.038	-0.038	0.000	0.000	0.000	0.000
74	K	299	CYS	0	0.126	0.077	17.249	0.044	0.044	0.000	0.000	0.000	0.000
75	K	300	PHE	0	-0.044	0.007	16.729	-0.092	-0.092	0.000	0.000	0.000	0.000
76	K	301	GLY	0	0.192	0.080	18.855	0.028	0.028	0.000	0.000	0.000	0.000
77	K	302	VAL	0	-0.003	0.067	19.155	-0.032	-0.032	0.000	0.000	0.000	0.000
78	K	303	VAL	0	0.031	0.016	20.232	-0.025	-0.025	0.000	0.000	0.000	0.000
79	K	304	ASP	-1	-0.811	-0.905	21.670	-0.321	-0.321	0.000	0.000	0.000	0.000
80	K	305	THR	0	-0.116	-0.135	15.043	-0.017	-0.017	0.000	0.000	0.000	0.000
81	K	306	MET	0	-0.083	-0.041	15.855	-0.038	-0.038	0.000	0.000	0.000	0.000
82	K	307	ASN	0	0.060	0.034	19.133	0.003	0.003	0.000	0.000	0.000	0.000
83	K	308	ALA	0	-0.022	-0.006	17.813	0.007	0.007	0.000	0.000	0.000	0.000
84	K	309	LEU	0	-0.106	-0.060	13.716	-0.034	-0.034	0.000	0.000	0.000	0.000
85	K	310	GLN	0	-0.050	-0.008	17.259	-0.009	-0.009	0.000	0.000	0.000	0.000
86	K	311	GLU	-1	-0.948	-0.980	20.622	-0.247	-0.247	0.000	0.000	0.000	0.000
87	K	312	GLY	0	-0.035	-0.011	19.992	-0.029	-0.029	0.000	0.000	0.000	0.000
88	K	313	ALA	0	0.011	-0.004	15.434	-0.020	-0.020	0.000	0.000	0.000	0.000
89	K	314	VAL	0	-0.001	0.018	12.167	0.010	0.010	0.000	0.000	0.000	0.000
90	K	315	GLU	-1	-0.937	-0.957	10.055	-0.961	-0.961	0.000	0.000	0.000	0.000
91	K	316	THR	0	-0.004	-0.021	6.654	-0.275	-0.275	0.000	0.000	0.000	0.000
92	K	317	LEU	0	-0.027	-0.010	8.535	0.184	0.184	0.000	0.000	0.000	0.000
93	K	318	LEU	0	-0.025	-0.019	8.028	-0.412	-0.412	0.000	0.000	0.000	0.000
94	K	319	CYS	0	0.020	0.004	9.284	0.274	0.274	0.000	0.000	0.000	0.000
95	K	320	PHE	0	0.030	0.027	10.299	-0.125	-0.125	0.000	0.000	0.000	0.000
96	K	321	ALA	0	-0.014	-0.018	10.580	0.036	0.036	0.000	0.000	0.000	0.000
97	K	322	ASP	-1	-1.002	-0.999	11.991	-0.200	-0.200	0.000	0.000	0.000	0.000
98	K	323	LEU	0	-0.022	-0.026	14.786	0.035	0.035	0.000	0.000	0.000	0.000
99	K	324	ASP	-1	-0.919	-0.944	16.777	-0.206	-0.206	0.000	0.000	0.000	0.000
100	K	325	MET	0	0.021	0.009	18.724	0.006	0.006	0.000	0.000	0.000	0.000
101	K	326	ILE	0	-0.047	0.005	19.855	-0.021	-0.021	0.000	0.000	0.000	0.000
102	K	327	ARG	1	0.940	0.964	19.696	0.309	0.309	0.000	0.000	0.000	0.000
103	K	328	TYR	0	0.018	0.019	22.702	0.012	0.012	0.000	0.000	0.000	0.000
104	K	339	ILE	0	-0.060	-0.052	23.168	0.004	0.004	0.000	0.000	0.000	0.000
105	K	340	THR	0	0.018	0.022	26.598	-0.002	-0.002	0.000	0.000	0.000	0.000
106	K	341	TYR	0	-0.015	-0.029	20.469	0.001	0.001	0.000	0.000	0.000	0.000
107	K	342	MET	0	0.027	0.025	24.576	0.017	0.017	0.000	0.000	0.000	0.000
108	K	343	THR	0	0.005	0.001	23.482	-0.010	-0.010	0.000	0.000	0.000	0.000
109	K	344	LYS	1	0.932	0.960	25.253	0.145	0.145	0.000	0.000	0.000	0.000
110	K	345	GLU	-1	-0.844	-0.907	27.820	-0.183	-0.183	0.000	0.000	0.000	0.000
111	K	346	GLN	0	-0.038	-0.040	27.561	-0.006	-0.006	0.000	0.000	0.000	0.000
112	K	347	GLU	-1	-0.969	-0.987	31.623	-0.112	-0.112	0.000	0.000	0.000	0.000
113	K	348	GLU	-1	-0.958	-0.962	34.174	-0.112	-0.112	0.000	0.000	0.000	0.000
114	K	349	LYS	1	0.884	0.952	34.248	0.121	0.121	0.000	0.000	0.000	0.000
115	K	350	ASP	-1	-0.862	-0.922	35.739	-0.092	-0.092	0.000	0.000	0.000	0.000
116	K	351	SER	0	-0.081	-0.057	33.233	0.000	0.000	0.000	0.000	0.000	0.000
117	K	369	SER	0	-0.023	-0.025	24.652	0.001	0.001	0.000	0.000	0.000	0.000
118	K	370	SER	0	0.021	0.003	25.627	0.001	0.001	0.000	0.000	0.000	0.000
119	K	371	MET	0	-0.015	0.016	19.287	-0.003	-0.003	0.000	0.000	0.000	0.000
120	K	372	LEU	0	0.071	0.035	18.131	-0.002	-0.002	0.000	0.000	0.000	0.000
121	K	373	LEU	0	0.023	0.006	15.876	-0.027	-0.027	0.000	0.000	0.000	0.000
122	K	374	SER	0	0.004	-0.008	13.706	-0.077	-0.077	0.000	0.000	0.000	0.000
123	K	375	GLU	-1	-0.909	-0.951	13.008	-0.314	-0.314	0.000	0.000	0.000	0.000
124	K	376	TRP	0	0.021	-0.014	14.577	-0.020	-0.020	0.000	0.000	0.000	0.000
125	K	377	LEU	0	0.025	0.007	11.761	-0.009	-0.009	0.000	0.000	0.000	0.000
126	K	378	ALA	0	-0.005	-0.009	10.113	-0.111	-0.111	0.000	0.000	0.000	0.000
127	K	379	GLU	-1	-0.970	-0.996	11.119	-0.255	-0.255	0.000	0.000	0.000	0.000
128	K	380	HIS	1	0.875	0.950	13.626	0.442	0.442	0.000	0.000	0.000	0.000
129	K	381	TYR	0	-0.002	0.000	7.245	-0.171	-0.171	0.000	0.000	0.000	0.000
130	K	382	LYS	1	0.928	0.970	9.120	0.627	0.627	0.000	0.000	0.000	0.000
131	K	383	ASP	-1	-0.954	-0.963	12.084	-0.382	-0.382	0.000	0.000	0.000	0.000
132	K	384	TYR	0	0.031	0.006	14.022	0.055	0.055	0.000	0.000	0.000	0.000
133	K	385	GLY	0	-0.059	-0.018	12.997	0.020	0.020	0.000	0.000	0.000	0.000
134	K	386	ALA	0	-0.017	0.007	9.663	-0.080	-0.080	0.000	0.000	0.000	0.000
135	K	387	ASN	0	-0.040	-0.006	6.067	-0.012	-0.012	0.000	0.000	0.000	0.000
136	K	388	LEU	0	0.000	-0.009	5.793	0.318	0.318	0.000	0.000	0.000	0.000
137	K	389	GLU	-1	-0.907	-0.965	2.555	-16.930	-11.745	2.772	-4.114	-3.843	-0.047
138	K	390	PHE	0	-0.038	-0.014	4.812	0.851	0.882	-0.001	-0.006	-0.024	0.000
139	K	391	VAL	0	-0.025	-0.017	6.463	-0.122	-0.122	0.000	0.000	0.000	0.000
140	K	392	SER	0	-0.020	-0.043	9.170	0.201	0.201	0.000	0.000	0.000	0.000
141	K	393	ASP	-1	-0.865	-0.919	11.992	-0.294	-0.294	0.000	0.000	0.000	0.000
142	K	394	ARG	1	0.841	0.920	13.959	0.176	0.176	0.000	0.000	0.000	0.000
143	K	395	SER	0	-0.056	-0.045	12.792	0.030	0.030	0.000	0.000	0.000	0.000
144	K	396	GLN	0	0.011	-0.005	15.287	-0.040	-0.040	0.000	0.000	0.000	0.000
145	K	397	GLU	-1	-0.759	-0.899	14.169	-0.305	-0.305	0.000	0.000	0.000	0.000
146	K	398	GLY	0	0.056	0.039	14.176	-0.030	-0.030	0.000	0.000	0.000	0.000
147	K	399	MET	0	-0.004	-0.008	14.832	-0.004	-0.004	0.000	0.000	0.000	0.000
148	K	400	GLN	0	-0.051	-0.016	18.404	0.008	0.008	0.000	0.000	0.000	0.000
149	K	401	PHE	0	-0.005	-0.001	12.854	-0.007	-0.007	0.000	0.000	0.000	0.000
150	K	402	VAL	0	0.012	-0.006	15.962	-0.011	-0.011	0.000	0.000	0.000	0.000
151	K	403	LYS	1	0.876	0.929	18.160	0.197	0.197	0.000	0.000	0.000	0.000
152	K	404	GLY	0	-0.017	-0.002	20.594	0.028	0.028	0.000	0.000	0.000	0.000
153	K	405	PHE	0	0.013	0.005	18.224	0.000	0.000	0.000	0.000	0.000	0.000
154	K	406	GLY	0	0.000	0.006	19.075	-0.034	-0.034	0.000	0.000	0.000	0.000
155	K	407	GLY	0	-0.010	0.007	16.267	0.003	0.003	0.000	0.000	0.000	0.000
156	K	408	ILE	0	-0.044	-0.035	14.302	-0.071	-0.071	0.000	0.000	0.000	0.000
157	K	409	GLY	0	0.000	-0.002	13.705	0.096	0.096	0.000	0.000	0.000	0.000
158	K	410	ALA	0	-0.032	-0.024	12.463	-0.169	-0.169	0.000	0.000	0.000	0.000
159	K	411	VAL	0	0.030	0.044	11.527	0.097	0.097	0.000	0.000	0.000	0.000
160	K	412	MET	0	0.025	0.018	13.337	-0.064	-0.064	0.000	0.000	0.000	0.000
161	K	413	ARG	1	0.946	0.972	12.175	0.649	0.649	0.000	0.000	0.000	0.000
162	K	414	TYR	0	-0.061	-0.048	16.527	0.036	0.036	0.000	0.000	0.000	0.000
163	K	415	GLN	0	-0.020	-0.002	20.251	-0.015	-0.015	0.000	0.000	0.000	0.000
164	K	416	LEU	0	-0.027	-0.035	20.729	0.011	0.011	0.000	0.000	0.000	0.000
165	K	417	ASP	-1	-0.898	-0.929	24.385	-0.226	-0.226	0.000	0.000	0.000	0.000
166	K	418	LEU	0	-0.017	0.009	22.542	-0.007	-0.007	0.000	0.000	0.000	0.000
167	K	419	SER	0	0.044	0.018	26.285	0.022	0.022	0.000	0.000	0.000	0.000
168	K	420	MET	0	-0.050	-0.037	26.392	-0.002	-0.002	0.000	0.000	0.000	0.000
169	K	421	LEU	0	-0.034	-0.041	27.610	-0.021	-0.021	0.000	0.000	0.000	0.000
170	K	422	ASP	-1	-0.944	-0.981	30.947	-0.168	-0.168	0.000	0.000	0.000	0.000
171	K	423	PRO	0	-0.088	-0.104	32.431	-0.004	-0.004	0.000	0.000	0.000	0.000
172	K	424	GLU	-1	-0.859	-0.946	33.199	-0.177	-0.177	0.000	0.000	0.000	0.000
173	K	425	SER	0	-0.171	0.244	35.431	-0.002	-0.002	0.000	0.000	0.000	0.000
174	K	426	ASP	-1	-0.901	-1.093	38.097	-0.123	-0.123	0.000	0.000	0.000	0.000
175	K	427	GLU	-1	-0.986	-1.056	39.048	-0.119	-0.119	0.000	0.000	0.000	0.000

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