FMO DATABASE

FMODB ID: ZY4RN

Calculation Name: 3MKQ-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MKQ

Chain ID: B

ChEMBL ID:

UniProt ID: P53622

Base Structure: X-ray

Registration Date: 2023-06-20

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	177
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1604471.88438
FMO2-HF: Nuclear repulsion	1535470.226371
FMO2-HF: Total energy	-69001.658009
FMO2-MP2: Total energy	-69203.99614

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(B:642:ALA)

Summations of interaction energy for fragment #1(B:642: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.
-2.81	-3.404	9.109	-4.112	-4.404	-0.034

Interaction energy analysis for fragmet #1(B:642:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / 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	B	644	GLN	0	0.052	0.000	1.930	-5.094	-6.495	7.576	-3.165	-3.011	-0.032
4	B	645	PHE	0	-0.032	-0.012	2.290	0.419	1.130	1.534	-0.937	-1.308	-0.002
5	B	646	VAL	0	0.003	0.021	5.314	0.471	0.567	-0.001	-0.010	-0.085	0.000
6	B	647	GLN	0	-0.007	-0.005	7.654	0.122	0.122	0.000	0.000	0.000	0.000
7	B	648	ASP	-1	-0.809	-0.908	11.018	-0.234	-0.234	0.000	0.000	0.000	0.000
8	B	649	PRO	0	0.030	0.012	11.943	-0.032	-0.032	0.000	0.000	0.000	0.000
9	B	650	HIS	1	0.881	0.943	13.018	0.189	0.189	0.000	0.000	0.000	0.000
10	B	651	ILE	0	0.071	0.043	10.759	0.030	0.030	0.000	0.000	0.000	0.000
11	B	652	ARG	1	0.752	0.881	7.470	0.807	0.807	0.000	0.000	0.000	0.000
12	B	653	PHE	0	-0.005	-0.002	10.080	0.139	0.139	0.000	0.000	0.000	0.000
13	B	654	ASP	-1	-0.807	-0.895	12.777	0.022	0.022	0.000	0.000	0.000	0.000
14	B	655	LEU	0	-0.010	-0.007	7.693	0.020	0.020	0.000	0.000	0.000	0.000
15	B	656	ALA	0	-0.037	-0.013	9.646	0.161	0.161	0.000	0.000	0.000	0.000
16	B	657	LEU	0	-0.010	-0.010	10.497	0.068	0.068	0.000	0.000	0.000	0.000
17	B	658	GLU	-1	-0.943	-0.939	11.388	0.202	0.202	0.000	0.000	0.000	0.000
18	B	659	TYR	0	-0.125	-0.085	7.163	0.083	0.083	0.000	0.000	0.000	0.000
19	B	660	GLY	0	0.038	0.035	11.013	0.093	0.093	0.000	0.000	0.000	0.000
20	B	661	ASN	0	-0.025	-0.018	8.536	-0.122	-0.122	0.000	0.000	0.000	0.000
21	B	662	LEU	0	0.073	0.016	11.706	-0.068	-0.068	0.000	0.000	0.000	0.000
22	B	663	ASP	-1	-0.916	-0.942	11.072	0.258	0.258	0.000	0.000	0.000	0.000
23	B	664	ALA	0	0.004	-0.008	7.829	-0.108	-0.108	0.000	0.000	0.000	0.000
24	B	665	ALA	0	0.023	0.014	9.745	-0.141	-0.141	0.000	0.000	0.000	0.000
25	B	666	LEU	0	0.018	-0.004	12.780	-0.068	-0.068	0.000	0.000	0.000	0.000
26	B	667	ASP	-1	-0.852	-0.910	10.770	-0.202	-0.202	0.000	0.000	0.000	0.000
27	B	668	GLU	-1	-0.765	-0.879	10.382	-0.505	-0.505	0.000	0.000	0.000	0.000
28	B	669	ALA	0	0.016	0.011	13.127	-0.012	-0.012	0.000	0.000	0.000	0.000
29	B	670	LYS	1	0.822	0.900	14.539	0.028	0.028	0.000	0.000	0.000	0.000
30	B	671	LYS	1	0.760	0.871	10.867	0.317	0.317	0.000	0.000	0.000	0.000
31	B	672	LEU	0	-0.049	-0.026	15.577	-0.006	-0.006	0.000	0.000	0.000	0.000
32	B	673	ASN	0	-0.025	0.002	18.717	0.015	0.015	0.000	0.000	0.000	0.000
33	B	674	ASP	-1	-0.776	-0.845	21.085	-0.050	-0.050	0.000	0.000	0.000	0.000
34	B	675	SER	0	0.035	-0.014	22.752	0.007	0.007	0.000	0.000	0.000	0.000
35	B	676	ILE	0	-0.022	0.003	23.181	0.010	0.010	0.000	0.000	0.000	0.000
36	B	677	THR	0	-0.043	-0.056	17.708	0.012	0.012	0.000	0.000	0.000	0.000
37	B	678	TRP	0	0.011	-0.010	19.241	0.022	0.022	0.000	0.000	0.000	0.000
38	B	679	GLU	-1	-0.804	-0.911	21.897	0.042	0.042	0.000	0.000	0.000	0.000
39	B	680	ARG	1	0.783	0.881	17.261	0.003	0.003	0.000	0.000	0.000	0.000
40	B	681	LEU	0	0.002	0.014	16.419	0.017	0.017	0.000	0.000	0.000	0.000
41	B	682	ILE	0	-0.013	0.000	19.617	0.017	0.017	0.000	0.000	0.000	0.000
42	B	683	GLN	0	-0.046	-0.035	23.105	0.011	0.011	0.000	0.000	0.000	0.000
43	B	684	GLU	-1	-0.825	-0.904	16.799	0.232	0.232	0.000	0.000	0.000	0.000
44	B	685	ALA	0	-0.048	-0.029	20.292	0.018	0.018	0.000	0.000	0.000	0.000
45	B	686	LEU	0	-0.024	-0.025	21.248	0.005	0.005	0.000	0.000	0.000	0.000
46	B	687	ALA	0	-0.034	0.002	21.190	0.000	0.000	0.000	0.000	0.000	0.000
47	B	688	GLN	0	-0.085	-0.041	15.931	0.009	0.009	0.000	0.000	0.000	0.000
48	B	689	GLY	0	0.015	0.001	21.762	0.002	0.002	0.000	0.000	0.000	0.000
49	B	690	ASN	0	-0.001	-0.003	18.900	-0.024	-0.024	0.000	0.000	0.000	0.000
50	B	691	ALA	0	0.070	0.021	22.878	-0.007	-0.007	0.000	0.000	0.000	0.000
51	B	692	SER	0	0.010	0.002	23.722	-0.005	-0.005	0.000	0.000	0.000	0.000
52	B	693	LEU	0	0.000	0.003	17.980	-0.009	-0.009	0.000	0.000	0.000	0.000
53	B	694	ALA	0	0.039	0.015	22.001	-0.012	-0.012	0.000	0.000	0.000	0.000
54	B	695	GLU	-1	-0.765	-0.849	24.693	0.036	0.036	0.000	0.000	0.000	0.000
55	B	696	MET	0	-0.017	0.006	20.224	-0.013	-0.013	0.000	0.000	0.000	0.000
56	B	697	ILE	0	0.025	0.011	20.389	-0.011	-0.011	0.000	0.000	0.000	0.000
57	B	698	TYR	0	0.010	-0.009	24.305	-0.007	-0.007	0.000	0.000	0.000	0.000
58	B	699	GLN	0	-0.038	-0.019	27.637	-0.007	-0.007	0.000	0.000	0.000	0.000
59	B	700	THR	0	-0.046	-0.025	24.166	-0.006	-0.006	0.000	0.000	0.000	0.000
60	B	701	GLN	0	-0.017	-0.014	25.584	-0.002	-0.002	0.000	0.000	0.000	0.000
61	B	702	HIS	0	0.002	0.002	28.731	0.002	0.002	0.000	0.000	0.000	0.000
62	B	703	SER	0	-0.032	-0.011	30.649	0.000	0.000	0.000	0.000	0.000	0.000
63	B	704	PHE	0	0.058	0.004	32.611	0.005	0.005	0.000	0.000	0.000	0.000
64	B	705	ASP	-1	-0.773	-0.839	35.288	0.017	0.017	0.000	0.000	0.000	0.000
65	B	706	LYS	1	0.837	0.929	28.917	-0.017	-0.017	0.000	0.000	0.000	0.000
66	B	707	LEU	0	-0.025	-0.006	29.796	0.005	0.005	0.000	0.000	0.000	0.000
67	B	708	SER	0	0.001	-0.014	33.071	0.002	0.002	0.000	0.000	0.000	0.000
68	B	709	PHE	0	0.002	-0.001	33.421	0.002	0.002	0.000	0.000	0.000	0.000
69	B	710	LEU	0	0.001	0.007	28.519	0.003	0.003	0.000	0.000	0.000	0.000
70	B	711	TYR	0	-0.051	-0.063	31.127	0.002	0.002	0.000	0.000	0.000	0.000
71	B	712	LEU	0	0.009	0.017	34.821	0.001	0.001	0.000	0.000	0.000	0.000
72	B	713	VAL	0	-0.035	-0.017	32.963	0.001	0.001	0.000	0.000	0.000	0.000
73	B	714	THR	0	-0.075	-0.038	31.087	0.005	0.005	0.000	0.000	0.000	0.000
74	B	715	GLY	0	0.023	0.007	33.709	0.002	0.002	0.000	0.000	0.000	0.000
75	B	716	ASP	-1	-0.869	-0.935	33.409	0.039	0.039	0.000	0.000	0.000	0.000
76	B	717	VAL	0	0.047	0.001	36.196	-0.003	-0.003	0.000	0.000	0.000	0.000
77	B	718	ASN	0	-0.041	-0.010	37.229	-0.004	-0.004	0.000	0.000	0.000	0.000
78	B	719	LYS	1	0.826	0.892	30.402	-0.049	-0.049	0.000	0.000	0.000	0.000
79	B	720	LEU	0	0.020	0.019	36.540	-0.002	-0.002	0.000	0.000	0.000	0.000
80	B	721	SER	0	0.015	0.008	38.798	-0.002	-0.002	0.000	0.000	0.000	0.000
81	B	722	LYS	1	0.885	0.944	36.304	-0.024	-0.024	0.000	0.000	0.000	0.000
82	B	723	MET	0	-0.029	0.001	34.901	-0.003	-0.003	0.000	0.000	0.000	0.000
83	B	724	GLN	0	0.014	0.008	38.782	-0.003	-0.003	0.000	0.000	0.000	0.000
84	B	725	ASN	0	-0.027	-0.016	41.777	-0.001	-0.001	0.000	0.000	0.000	0.000
85	B	726	ILE	0	-0.029	-0.004	37.196	-0.002	-0.002	0.000	0.000	0.000	0.000
86	B	727	ALA	0	-0.016	-0.009	40.491	-0.002	-0.002	0.000	0.000	0.000	0.000
87	B	728	GLN	0	0.053	0.004	42.347	-0.001	-0.001	0.000	0.000	0.000	0.000
88	B	729	THR	0	-0.073	-0.044	42.281	-0.001	-0.001	0.000	0.000	0.000	0.000
89	B	730	ARG	1	0.732	0.856	38.848	-0.006	-0.006	0.000	0.000	0.000	0.000
90	B	731	GLU	-1	-0.924	-0.950	43.550	-0.002	-0.002	0.000	0.000	0.000	0.000
91	B	732	ASP	-1	-0.780	-0.861	42.039	0.005	0.005	0.000	0.000	0.000	0.000
92	B	733	PHE	0	0.072	0.001	45.027	0.002	0.002	0.000	0.000	0.000	0.000
93	B	734	GLY	0	-0.022	0.009	44.720	0.001	0.001	0.000	0.000	0.000	0.000
94	B	735	SER	0	-0.017	-0.053	40.146	0.001	0.001	0.000	0.000	0.000	0.000
95	B	736	MET	0	-0.016	0.014	42.499	0.002	0.002	0.000	0.000	0.000	0.000
96	B	737	LEU	0	0.016	0.017	45.409	0.001	0.001	0.000	0.000	0.000	0.000
97	B	738	LEU	0	-0.027	-0.008	39.332	0.002	0.002	0.000	0.000	0.000	0.000
98	B	739	ASN	0	-0.044	-0.057	39.845	0.003	0.003	0.000	0.000	0.000	0.000
99	B	740	THR	0	0.025	0.033	43.058	0.001	0.001	0.000	0.000	0.000	0.000
100	B	741	PHE	0	-0.020	0.000	44.955	0.000	0.000	0.000	0.000	0.000	0.000
101	B	742	TYR	0	-0.028	-0.016	38.681	0.002	0.002	0.000	0.000	0.000	0.000
102	B	743	ASN	0	-0.018	-0.023	43.210	0.002	0.002	0.000	0.000	0.000	0.000
103	B	744	ASN	0	-0.052	-0.014	44.954	-0.001	-0.001	0.000	0.000	0.000	0.000
104	B	745	SER	0	-0.003	-0.004	48.227	-0.001	-0.001	0.000	0.000	0.000	0.000
105	B	746	THR	0	-0.003	-0.008	50.151	-0.001	-0.001	0.000	0.000	0.000	0.000
106	B	747	LYS	1	0.866	0.910	53.338	-0.012	-0.012	0.000	0.000	0.000	0.000
107	B	748	GLU	-1	-0.790	-0.852	47.534	0.015	0.015	0.000	0.000	0.000	0.000
108	B	749	ARG	1	0.835	0.911	49.241	-0.018	-0.018	0.000	0.000	0.000	0.000
109	B	750	SER	0	-0.050	-0.032	52.104	-0.001	-0.001	0.000	0.000	0.000	0.000
110	B	751	SER	0	0.038	0.010	53.711	-0.001	-0.001	0.000	0.000	0.000	0.000
111	B	752	ILE	0	-0.014	-0.013	49.163	-0.001	-0.001	0.000	0.000	0.000	0.000
112	B	753	PHE	0	-0.022	-0.018	52.280	-0.001	-0.001	0.000	0.000	0.000	0.000
113	B	754	ALA	0	0.000	0.008	54.765	-0.001	-0.001	0.000	0.000	0.000	0.000
114	B	755	GLU	-1	-0.946	-0.981	53.379	0.005	0.005	0.000	0.000	0.000	0.000
115	B	756	GLY	0	-0.021	0.004	53.648	-0.001	-0.001	0.000	0.000	0.000	0.000
116	B	757	GLY	0	-0.019	-0.008	54.274	0.000	0.000	0.000	0.000	0.000	0.000
117	B	758	SER	0	-0.052	-0.030	56.632	0.000	0.000	0.000	0.000	0.000	0.000
118	B	759	LEU	0	0.085	0.032	58.461	0.001	0.001	0.000	0.000	0.000	0.000
119	B	760	PRO	0	0.019	0.010	61.147	0.001	0.001	0.000	0.000	0.000	0.000
120	B	761	LEU	0	-0.011	-0.002	56.083	0.001	0.001	0.000	0.000	0.000	0.000
121	B	762	ALA	0	-0.015	0.013	57.801	0.001	0.001	0.000	0.000	0.000	0.000
122	B	763	TYR	0	0.006	-0.017	58.758	0.001	0.001	0.000	0.000	0.000	0.000
123	B	764	ALA	0	0.007	0.010	59.654	0.000	0.000	0.000	0.000	0.000	0.000
124	B	765	VAL	0	-0.036	-0.023	55.061	0.001	0.001	0.000	0.000	0.000	0.000
125	B	766	ALA	0	0.002	0.014	58.089	0.001	0.001	0.000	0.000	0.000	0.000
126	B	767	LYS	1	0.786	0.865	60.501	-0.008	-0.008	0.000	0.000	0.000	0.000
127	B	768	ALA	0	-0.026	-0.007	59.044	0.000	0.000	0.000	0.000	0.000	0.000
128	B	769	ASN	0	-0.069	-0.060	56.259	0.002	0.002	0.000	0.000	0.000	0.000
129	B	770	GLY	0	0.023	0.024	59.756	0.000	0.000	0.000	0.000	0.000	0.000
130	B	771	ASP	-1	-0.837	-0.892	59.759	0.011	0.011	0.000	0.000	0.000	0.000
131	B	772	GLU	-1	-0.780	-0.907	62.437	0.009	0.009	0.000	0.000	0.000	0.000
132	B	773	ALA	0	-0.045	0.004	64.590	-0.001	-0.001	0.000	0.000	0.000	0.000
133	B	774	ALA	0	0.014	0.013	60.951	-0.001	-0.001	0.000	0.000	0.000	0.000
134	B	775	ALA	0	-0.006	-0.007	63.047	0.000	0.000	0.000	0.000	0.000	0.000
135	B	776	SER	0	-0.008	-0.028	64.482	-0.001	-0.001	0.000	0.000	0.000	0.000
136	B	777	ALA	0	0.038	0.027	64.538	0.000	0.000	0.000	0.000	0.000	0.000
137	B	778	PHE	0	-0.024	-0.035	58.894	0.000	0.000	0.000	0.000	0.000	0.000
138	B	779	LEU	0	-0.049	-0.023	64.310	0.000	0.000	0.000	0.000	0.000	0.000
139	B	780	GLU	-1	-0.973	-0.977	67.543	0.005	0.005	0.000	0.000	0.000	0.000
140	B	781	GLN	0	-0.069	-0.036	62.465	0.000	0.000	0.000	0.000	0.000	0.000
141	B	782	ALA	0	-0.063	-0.020	66.127	0.000	0.000	0.000	0.000	0.000	0.000
142	B	783	GLU	-1	-0.958	-0.982	67.907	0.002	0.002	0.000	0.000	0.000	0.000
143	B	784	VAL	0	-0.053	-0.029	69.093	0.000	0.000	0.000	0.000	0.000	0.000
144	B	785	ASP	-1	-0.838	-0.907	71.870	0.005	0.005	0.000	0.000	0.000	0.000
145	B	786	GLU	-1	-0.758	-0.872	69.804	0.008	0.008	0.000	0.000	0.000	0.000
146	B	787	GLN	0	-0.171	-0.089	72.916	0.000	0.000	0.000	0.000	0.000	0.000
147	B	788	ASP	-1	-0.893	-0.938	74.313	0.005	0.005	0.000	0.000	0.000	0.000
148	B	789	VAL	0	-0.024	0.002	67.874	0.000	0.000	0.000	0.000	0.000	0.000
149	B	790	THR	0	-0.076	-0.050	69.023	0.000	0.000	0.000	0.000	0.000	0.000
150	B	791	LEU	0	0.000	0.004	65.707	0.000	0.000	0.000	0.000	0.000	0.000
151	B	792	PRO	0	-0.020	-0.015	62.579	0.000	0.000	0.000	0.000	0.000	0.000
152	B	793	ASP	-1	-0.906	-0.943	65.760	0.011	0.011	0.000	0.000	0.000	0.000
153	B	794	GLN	0	-0.104	-0.061	64.626	0.001	0.001	0.000	0.000	0.000	0.000
154	B	795	MET	0	-0.016	-0.002	62.056	0.000	0.000	0.000	0.000	0.000	0.000
155	B	796	ASP	-1	-0.849	-0.928	58.753	0.018	0.018	0.000	0.000	0.000	0.000
156	B	797	ALA	0	0.050	0.046	57.847	0.000	0.000	0.000	0.000	0.000	0.000
157	B	798	SER	0	-0.047	-0.043	51.555	0.001	0.001	0.000	0.000	0.000	0.000
158	B	799	ASN	0	-0.059	-0.049	52.680	0.001	0.001	0.000	0.000	0.000	0.000
159	B	800	PHE	0	-0.017	-0.002	52.304	0.001	0.001	0.000	0.000	0.000	0.000
160	B	801	VAL	0	-0.034	0.001	47.270	0.002	0.002	0.000	0.000	0.000	0.000
161	B	802	GLN	0	-0.013	-0.008	44.962	0.001	0.001	0.000	0.000	0.000	0.000
162	B	803	ARG	1	0.961	0.974	45.076	-0.028	-0.028	0.000	0.000	0.000	0.000
163	B	804	PRO	0	0.014	0.012	40.733	0.002	0.002	0.000	0.000	0.000	0.000
164	B	805	VAL	0	0.024	0.003	41.342	-0.002	-0.002	0.000	0.000	0.000	0.000
165	B	806	ILE	0	-0.035	-0.010	36.269	0.001	0.001	0.000	0.000	0.000	0.000
166	B	807	SER	0	-0.015	-0.010	39.475	-0.001	-0.001	0.000	0.000	0.000	0.000
167	B	808	LYS	1	0.937	0.967	31.880	-0.069	-0.069	0.000	0.000	0.000	0.000
168	B	809	PRO	0	0.050	0.041	32.725	0.002	0.002	0.000	0.000	0.000	0.000
169	B	810	LEU	0	-0.034	-0.020	30.073	0.002	0.002	0.000	0.000	0.000	0.000
170	B	811	GLU	-1	-0.907	-0.962	25.519	0.085	0.085	0.000	0.000	0.000	0.000
171	B	812	LYS	1	0.864	0.935	21.138	-0.111	-0.111	0.000	0.000	0.000	0.000
172	B	813	TRP	0	0.018	0.023	25.519	-0.012	-0.012	0.000	0.000	0.000	0.000
173	B	814	PRO	0	-0.030	-0.009	24.828	0.012	0.012	0.000	0.000	0.000	0.000
174	B	815	LEU	0	0.012	0.008	20.174	0.001	0.001	0.000	0.000	0.000	0.000
175	B	816	LYS	1	0.894	0.930	21.325	-0.182	-0.182	0.000	0.000	0.000	0.000
176	B	817	GLU	-1	-0.883	-0.933	18.219	0.262	0.262	0.000	0.000	0.000	0.000
177	B	818	ALA	0	-0.043	-0.007	16.293	0.040	0.040	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:642:ALA)