FMO DATABASE

FMODB ID: 94G72

Calculation Name: 3E20-H-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3E20

Chain ID: H

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1741030.889025
FMO2-HF: Nuclear repulsion	1668414.520993
FMO2-HF: Total energy	-72616.368032
FMO2-MP2: Total energy	-72823.392125

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(H:5:ALA)

Summations of interaction energy for fragment #1(H: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.
-28.046	-17.491	3.655	-6.762	-7.448	-0.011

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.048 / q_NPA : 0.017

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	H	7	LYS	1	0.905	0.923	3.359	-4.992	-1.268	0.017	-2.068	-1.674	0.008
4	H	8	ALA	0	-0.030	-0.028	2.657	-5.250	-4.009	2.350	-1.336	-2.256	0.013
5	H	9	ILE	0	0.052	0.038	4.113	-2.513	-2.160	0.011	-0.081	-0.283	0.001
6	H	10	GLU	-1	-0.926	-0.962	5.574	0.339	0.339	0.000	0.000	0.000	0.000
7	H	11	ILE	0	-0.084	-0.047	6.007	-0.190	-0.190	0.000	0.000	0.000	0.000
8	H	12	TRP	0	0.028	0.016	7.957	-0.204	-0.204	0.000	0.000	0.000	0.000
9	H	13	LYS	1	1.033	1.001	9.382	-0.239	-0.239	0.000	0.000	0.000	0.000
10	H	14	ILE	0	0.009	0.013	11.870	-0.068	-0.068	0.000	0.000	0.000	0.000
11	H	15	ARG	1	0.899	0.953	10.006	-0.903	-0.903	0.000	0.000	0.000	0.000
12	H	16	ARG	1	0.864	0.929	13.836	-0.122	-0.122	0.000	0.000	0.000	0.000
13	H	17	LEU	0	0.000	0.025	15.693	-0.043	-0.043	0.000	0.000	0.000	0.000
14	H	18	VAL	0	-0.052	-0.001	17.538	-0.030	-0.030	0.000	0.000	0.000	0.000
15	H	19	LYS	1	0.968	0.979	18.298	-0.163	-0.163	0.000	0.000	0.000	0.000
16	H	33	THR	0	0.004	-0.003	26.133	0.005	0.005	0.000	0.000	0.000	0.000
17	H	34	LEU	0	-0.016	-0.006	27.402	-0.006	-0.006	0.000	0.000	0.000	0.000
18	H	35	ILE	0	0.023	0.002	23.008	0.013	0.013	0.000	0.000	0.000	0.000
19	H	36	ILE	0	-0.020	0.003	25.137	-0.013	-0.013	0.000	0.000	0.000	0.000
20	H	37	PRO	0	-0.012	0.003	23.801	0.027	0.027	0.000	0.000	0.000	0.000
21	H	45	TYR	0	0.039	-0.001	30.225	0.000	0.000	0.000	0.000	0.000	0.000
22	H	46	SER	0	-0.013	0.000	34.025	-0.004	-0.004	0.000	0.000	0.000	0.000
23	H	47	ASN	0	-0.027	-0.026	36.582	0.000	0.000	0.000	0.000	0.000	0.000
24	H	48	MET	0	0.006	0.018	35.191	-0.002	-0.002	0.000	0.000	0.000	0.000
25	H	49	LEU	0	0.016	0.006	35.961	-0.002	-0.002	0.000	0.000	0.000	0.000
26	H	50	ALA	0	-0.074	-0.039	39.977	-0.005	-0.005	0.000	0.000	0.000	0.000
27	H	51	GLU	-1	-0.966	-0.987	43.539	0.056	0.056	0.000	0.000	0.000	0.000
28	H	52	GLU	-1	-0.940	-0.962	39.758	0.090	0.090	0.000	0.000	0.000	0.000
29	H	74	SER	0	0.009	-0.003	36.632	-0.002	-0.002	0.000	0.000	0.000	0.000
30	H	75	THR	0	0.003	-0.010	30.881	-0.004	-0.004	0.000	0.000	0.000	0.000
31	H	76	ARG	1	0.978	0.980	33.530	-0.065	-0.065	0.000	0.000	0.000	0.000
32	H	77	GLU	-1	-0.941	-0.955	34.795	0.061	0.061	0.000	0.000	0.000	0.000
33	H	78	ARG	1	0.884	0.949	26.640	-0.109	-0.109	0.000	0.000	0.000	0.000
34	H	79	LEU	0	-0.019	0.007	29.379	0.005	0.005	0.000	0.000	0.000	0.000
35	H	89	GLY	0	0.022	-0.003	20.986	0.018	0.018	0.000	0.000	0.000	0.000
36	H	90	LEU	0	-0.034	-0.013	21.729	-0.007	-0.007	0.000	0.000	0.000	0.000
37	H	91	VAL	0	-0.004	0.008	20.065	-0.013	-0.013	0.000	0.000	0.000	0.000
38	H	92	ILE	0	0.025	0.012	22.818	-0.013	-0.013	0.000	0.000	0.000	0.000
39	H	110	ASP	-1	-0.855	-0.946	22.528	0.147	0.147	0.000	0.000	0.000	0.000
40	H	111	PHE	0	-0.087	-0.032	16.076	0.011	0.011	0.000	0.000	0.000	0.000
41	H	130	THR	0	-0.006	-0.020	22.167	-0.006	-0.006	0.000	0.000	0.000	0.000
42	H	131	GLU	-1	-0.852	-0.954	21.408	0.276	0.276	0.000	0.000	0.000	0.000
43	H	132	ALA	0	-0.028	0.011	20.682	0.041	0.041	0.000	0.000	0.000	0.000
44	H	133	LEU	0	0.029	0.007	17.359	0.031	0.031	0.000	0.000	0.000	0.000
45	H	134	ALA	0	-0.026	-0.016	16.576	0.086	0.086	0.000	0.000	0.000	0.000
46	H	135	GLU	-1	-0.975	-0.983	16.801	0.438	0.438	0.000	0.000	0.000	0.000
47	H	136	LEU	0	-0.023	0.003	14.270	0.045	0.045	0.000	0.000	0.000	0.000
48	H	137	LEU	0	-0.111	-0.052	11.829	0.166	0.166	0.000	0.000	0.000	0.000
49	H	274	ASN	0	0.045	0.008	12.635	-0.052	-0.052	0.000	0.000	0.000	0.000
50	H	275	VAL	0	0.003	-0.004	7.662	-0.063	-0.063	0.000	0.000	0.000	0.000
51	H	276	LYS	1	0.999	0.984	6.556	-0.948	-0.948	0.000	0.000	0.000	0.000
52	H	277	TYR	0	0.056	0.043	7.352	-0.166	-0.166	0.000	0.000	0.000	0.000
53	H	278	VAL	0	-0.036	-0.022	8.684	-0.121	-0.121	0.000	0.000	0.000	0.000
54	H	279	GLN	0	0.005	-0.004	2.753	0.459	0.931	0.085	-0.189	-0.367	0.001
55	H	280	GLU	-1	-0.747	-0.821	7.171	-0.405	-0.405	0.000	0.000	0.000	0.000
56	H	281	LYS	1	0.906	0.951	8.517	0.133	0.133	0.000	0.000	0.000	0.000
57	H	282	LYS	1	0.944	0.971	8.413	0.420	0.420	0.000	0.000	0.000	0.000
58	H	283	LEU	0	-0.004	-0.004	5.561	0.086	0.086	0.000	0.000	0.000	0.000
59	H	284	ILE	0	0.048	0.022	8.636	0.044	0.044	0.000	0.000	0.000	0.000
60	H	285	GLN	0	-0.015	-0.012	11.783	0.092	0.092	0.000	0.000	0.000	0.000
61	H	286	ARG	1	0.883	0.953	7.960	1.195	1.195	0.000	0.000	0.000	0.000
62	H	287	PHE	0	-0.012	-0.022	12.575	0.032	0.032	0.000	0.000	0.000	0.000
63	H	288	PHE	0	-0.001	-0.011	14.173	0.052	0.052	0.000	0.000	0.000	0.000
64	H	289	ASP	-1	-0.875	-0.939	16.273	-0.338	-0.338	0.000	0.000	0.000	0.000
65	H	290	GLU	-1	-0.857	-0.865	16.320	-0.374	-0.374	0.000	0.000	0.000	0.000
66	H	291	ILE	0	-0.064	-0.028	18.902	0.019	0.019	0.000	0.000	0.000	0.000
67	H	292	SER	0	-0.102	-0.050	20.728	0.036	0.036	0.000	0.000	0.000	0.000
68	H	293	LEU	0	-0.078	-0.047	21.558	0.025	0.025	0.000	0.000	0.000	0.000
69	H	294	ASP	-1	-0.972	-0.964	22.972	-0.198	-0.198	0.000	0.000	0.000	0.000
70	H	295	SER	0	-0.109	-0.105	19.964	0.008	0.008	0.000	0.000	0.000	0.000
71	H	296	GLY	0	0.045	0.014	22.237	0.019	0.019	0.000	0.000	0.000	0.000
72	H	297	LYS	1	0.890	0.940	17.752	0.352	0.352	0.000	0.000	0.000	0.000
73	H	298	TYR	0	0.014	-0.003	17.525	-0.033	-0.033	0.000	0.000	0.000	0.000
74	H	299	CYS	0	0.025	0.043	17.543	0.023	0.023	0.000	0.000	0.000	0.000
75	H	300	PHE	0	0.025	0.015	17.195	-0.073	-0.073	0.000	0.000	0.000	0.000
76	H	301	GLY	0	0.180	0.091	19.571	0.027	0.027	0.000	0.000	0.000	0.000
77	H	302	VAL	0	0.045	0.081	19.878	-0.038	-0.038	0.000	0.000	0.000	0.000
78	H	303	VAL	0	0.015	0.007	21.018	-0.018	-0.018	0.000	0.000	0.000	0.000
79	H	304	ASP	-1	-0.815	-0.908	22.408	-0.247	-0.247	0.000	0.000	0.000	0.000
80	H	305	THR	0	-0.129	-0.131	15.977	-0.016	-0.016	0.000	0.000	0.000	0.000
81	H	306	MET	0	-0.077	-0.037	16.786	-0.029	-0.029	0.000	0.000	0.000	0.000
82	H	307	ASN	0	0.052	0.031	20.075	0.001	0.001	0.000	0.000	0.000	0.000
83	H	308	ALA	0	-0.014	-0.001	18.318	0.000	0.000	0.000	0.000	0.000	0.000
84	H	309	LEU	0	-0.100	-0.055	14.281	-0.032	-0.032	0.000	0.000	0.000	0.000
85	H	310	GLN	0	-0.053	-0.011	17.800	-0.007	-0.007	0.000	0.000	0.000	0.000
86	H	311	GLU	-1	-0.951	-0.984	21.211	-0.207	-0.207	0.000	0.000	0.000	0.000
87	H	312	GLY	0	-0.030	-0.009	20.335	-0.026	-0.026	0.000	0.000	0.000	0.000
88	H	313	ALA	0	0.003	-0.005	15.818	-0.015	-0.015	0.000	0.000	0.000	0.000
89	H	314	VAL	0	0.007	0.023	12.430	0.003	0.003	0.000	0.000	0.000	0.000
90	H	315	GLU	-1	-1.003	-0.995	10.408	-0.992	-0.992	0.000	0.000	0.000	0.000
91	H	316	THR	0	0.010	-0.006	6.800	-0.268	-0.268	0.000	0.000	0.000	0.000
92	H	317	LEU	0	-0.016	-0.005	8.914	0.167	0.167	0.000	0.000	0.000	0.000
93	H	318	LEU	0	-0.024	-0.018	8.895	-0.302	-0.302	0.000	0.000	0.000	0.000
94	H	319	CYS	0	0.027	0.008	9.825	0.195	0.195	0.000	0.000	0.000	0.000
95	H	320	PHE	0	0.030	0.027	10.563	-0.032	-0.032	0.000	0.000	0.000	0.000
96	H	321	ALA	0	-0.014	-0.018	11.225	0.031	0.031	0.000	0.000	0.000	0.000
97	H	322	ASP	-1	-0.992	-0.995	12.505	0.052	0.052	0.000	0.000	0.000	0.000
98	H	323	LEU	0	-0.023	-0.027	15.256	0.003	0.003	0.000	0.000	0.000	0.000
99	H	324	ASP	-1	-0.921	-0.945	17.112	-0.077	-0.077	0.000	0.000	0.000	0.000
100	H	325	MET	0	0.022	0.008	19.221	-0.009	-0.009	0.000	0.000	0.000	0.000
101	H	326	ILE	0	-0.049	0.003	20.298	-0.003	-0.003	0.000	0.000	0.000	0.000
102	H	327	ARG	1	0.943	0.967	20.440	0.180	0.180	0.000	0.000	0.000	0.000
103	H	328	TYR	0	0.015	0.017	23.337	0.010	0.010	0.000	0.000	0.000	0.000
104	H	339	ILE	0	-0.062	-0.052	24.030	0.004	0.004	0.000	0.000	0.000	0.000
105	H	340	THR	0	0.017	0.021	27.446	-0.005	-0.005	0.000	0.000	0.000	0.000
106	H	341	TYR	0	-0.012	-0.027	21.508	-0.001	-0.001	0.000	0.000	0.000	0.000
107	H	342	MET	0	0.025	0.026	25.167	0.010	0.010	0.000	0.000	0.000	0.000
108	H	343	THR	0	0.006	0.003	23.929	-0.001	-0.001	0.000	0.000	0.000	0.000
109	H	344	LYS	1	0.930	0.958	25.653	0.040	0.040	0.000	0.000	0.000	0.000
110	H	345	GLU	-1	-0.844	-0.907	28.169	-0.100	-0.100	0.000	0.000	0.000	0.000
111	H	346	GLN	0	-0.039	-0.040	27.901	-0.002	-0.002	0.000	0.000	0.000	0.000
112	H	347	GLU	-1	-0.970	-0.987	32.009	-0.042	-0.042	0.000	0.000	0.000	0.000
113	H	348	GLU	-1	-0.958	-0.962	34.562	-0.055	-0.055	0.000	0.000	0.000	0.000
114	H	349	LYS	1	0.883	0.952	34.746	0.064	0.064	0.000	0.000	0.000	0.000
115	H	350	ASP	-1	-0.861	-0.922	36.182	-0.040	-0.040	0.000	0.000	0.000	0.000
116	H	351	SER	0	-0.080	-0.056	33.837	-0.003	-0.003	0.000	0.000	0.000	0.000
117	H	369	SER	0	-0.022	-0.025	25.290	0.001	0.001	0.000	0.000	0.000	0.000
118	H	370	SER	0	0.018	0.001	26.141	-0.003	-0.003	0.000	0.000	0.000	0.000
119	H	371	MET	0	-0.016	0.017	19.773	0.005	0.005	0.000	0.000	0.000	0.000
120	H	372	LEU	0	0.071	0.035	18.454	-0.006	-0.006	0.000	0.000	0.000	0.000
121	H	373	LEU	0	0.029	0.011	16.595	-0.011	-0.011	0.000	0.000	0.000	0.000
122	H	374	SER	0	0.005	-0.007	14.084	-0.047	-0.047	0.000	0.000	0.000	0.000
123	H	375	GLU	-1	-0.910	-0.951	13.470	-0.050	-0.050	0.000	0.000	0.000	0.000
124	H	376	TRP	0	0.015	-0.016	15.120	-0.009	-0.009	0.000	0.000	0.000	0.000
125	H	377	LEU	0	0.026	0.007	12.601	-0.018	-0.018	0.000	0.000	0.000	0.000
126	H	378	ALA	0	-0.005	-0.009	10.764	-0.093	-0.093	0.000	0.000	0.000	0.000
127	H	379	GLU	-1	-0.965	-0.994	11.723	-0.074	-0.074	0.000	0.000	0.000	0.000
128	H	380	HIS	1	0.875	0.950	14.446	0.262	0.262	0.000	0.000	0.000	0.000
129	H	381	TYR	0	0.002	0.002	7.854	-0.173	-0.173	0.000	0.000	0.000	0.000
130	H	382	LYS	1	0.929	0.971	9.533	0.576	0.576	0.000	0.000	0.000	0.000
131	H	383	ASP	-1	-0.953	-0.963	12.525	-0.317	-0.317	0.000	0.000	0.000	0.000
132	H	384	TYR	0	0.028	0.003	14.457	0.054	0.054	0.000	0.000	0.000	0.000
133	H	385	GLY	0	-0.054	-0.012	13.510	0.012	0.012	0.000	0.000	0.000	0.000
134	H	386	ALA	0	-0.024	0.003	10.106	-0.101	-0.101	0.000	0.000	0.000	0.000
135	H	387	ASN	0	-0.043	-0.008	6.497	-0.052	-0.052	0.000	0.000	0.000	0.000
136	H	388	LEU	0	0.002	-0.009	6.400	0.267	0.267	0.000	0.000	0.000	0.000
137	H	389	GLU	-1	-0.924	-0.967	2.758	-13.854	-9.089	1.192	-3.088	-2.868	-0.034
138	H	390	PHE	0	-0.035	-0.016	5.427	0.587	0.587	0.000	0.000	0.000	0.000
139	H	391	VAL	0	-0.030	-0.019	6.879	-0.019	-0.019	0.000	0.000	0.000	0.000
140	H	392	SER	0	-0.011	-0.041	9.558	0.129	0.129	0.000	0.000	0.000	0.000
141	H	393	ASP	-1	-0.869	-0.918	12.595	-0.122	-0.122	0.000	0.000	0.000	0.000
142	H	394	ARG	1	0.846	0.923	13.985	-0.056	-0.056	0.000	0.000	0.000	0.000
143	H	395	SER	0	-0.057	-0.050	12.898	-0.005	-0.005	0.000	0.000	0.000	0.000
144	H	396	GLN	0	0.011	-0.003	15.321	-0.030	-0.030	0.000	0.000	0.000	0.000
145	H	397	GLU	-1	-0.764	-0.901	14.189	-0.254	-0.254	0.000	0.000	0.000	0.000
146	H	398	GLY	0	0.054	0.039	14.390	-0.019	-0.019	0.000	0.000	0.000	0.000
147	H	399	MET	0	-0.007	-0.013	15.086	-0.002	-0.002	0.000	0.000	0.000	0.000
148	H	400	GLN	0	-0.053	-0.017	18.451	0.005	0.005	0.000	0.000	0.000	0.000
149	H	401	PHE	0	-0.011	-0.007	13.312	-0.004	-0.004	0.000	0.000	0.000	0.000
150	H	402	VAL	0	0.019	0.003	16.240	-0.008	-0.008	0.000	0.000	0.000	0.000
151	H	403	LYS	1	0.876	0.929	18.374	0.105	0.105	0.000	0.000	0.000	0.000
152	H	404	GLY	0	-0.018	-0.003	20.852	0.018	0.018	0.000	0.000	0.000	0.000
153	H	405	PHE	0	0.013	0.004	18.659	-0.006	-0.006	0.000	0.000	0.000	0.000
154	H	406	GLY	0	0.001	0.006	19.670	-0.023	-0.023	0.000	0.000	0.000	0.000
155	H	407	GLY	0	-0.006	0.009	16.623	0.012	0.012	0.000	0.000	0.000	0.000
156	H	408	ILE	0	-0.035	-0.034	14.940	-0.032	-0.032	0.000	0.000	0.000	0.000
157	H	409	GLY	0	-0.023	-0.011	14.467	0.059	0.059	0.000	0.000	0.000	0.000
158	H	410	ALA	0	-0.042	-0.045	12.922	-0.115	-0.115	0.000	0.000	0.000	0.000
159	H	411	VAL	0	0.044	0.049	11.588	0.071	0.071	0.000	0.000	0.000	0.000
160	H	412	MET	0	0.026	0.013	13.592	-0.068	-0.068	0.000	0.000	0.000	0.000
161	H	413	ARG	1	0.967	0.972	12.162	0.650	0.650	0.000	0.000	0.000	0.000
162	H	414	TYR	0	-0.094	-0.094	17.036	0.029	0.029	0.000	0.000	0.000	0.000
163	H	415	GLN	0	-0.010	0.021	20.651	-0.004	-0.004	0.000	0.000	0.000	0.000
164	H	416	LEU	0	0.011	-0.009	20.900	0.002	0.002	0.000	0.000	0.000	0.000
165	H	417	ASP	-1	-0.892	-0.911	24.711	-0.187	-0.187	0.000	0.000	0.000	0.000
166	H	418	LEU	0	-0.031	-0.007	22.946	-0.012	-0.012	0.000	0.000	0.000	0.000
167	H	419	SER	0	0.043	0.017	26.749	0.017	0.017	0.000	0.000	0.000	0.000
168	H	420	MET	0	-0.047	-0.036	27.285	0.000	0.000	0.000	0.000	0.000	0.000
169	H	421	LEU	0	-0.038	-0.043	28.402	-0.015	-0.015	0.000	0.000	0.000	0.000
170	H	422	ASP	-1	-0.942	-0.979	31.726	-0.117	-0.117	0.000	0.000	0.000	0.000
171	H	423	PRO	0	-0.086	-0.104	33.143	-0.004	-0.004	0.000	0.000	0.000	0.000
172	H	424	GLU	-1	-0.860	-0.946	33.879	-0.142	-0.142	0.000	0.000	0.000	0.000
173	H	425	SER	0	-0.170	0.250	36.086	-0.001	-0.001	0.000	0.000	0.000	0.000
174	H	426	ASP	-1	-0.903	-1.097	38.780	-0.097	-0.097	0.000	0.000	0.000	0.000
175	H	427	GLU	-1	-0.986	-1.057	39.798	-0.088	-0.088	0.000	0.000	0.000	0.000

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