FMO DATABASE

FMODB ID: 1734Z

Calculation Name: 4KXR-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4KXR

Chain ID: B

ChEMBL ID:

UniProt ID: O53943

Base Structure: X-ray

Registration Date: 2023-06-26

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	174
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1521543.079371
FMO2-HF: Nuclear repulsion	1450627.339446
FMO2-HF: Total energy	-70915.739925
FMO2-MP2: Total energy	-71119.379828

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:1:MET)

Summations of interaction energy for fragment #1(B:1:MET)

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.
-5.093	-1.69	9.343	-4.247	-8.497	-0.014

Interaction energy analysis for fragmet #1(B:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / 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	B	3	PHE	0	0.062	0.020	2.979	-3.185	0.638	2.407	-2.291	-3.938	-0.015
4	B	4	GLU	-1	-0.701	-0.837	5.534	-2.650	-2.650	0.000	0.000	0.000	0.000
5	B	5	ALA	0	-0.087	-0.027	6.751	0.297	0.297	0.000	0.000	0.000	0.000
6	B	6	TYR	0	-0.099	-0.052	4.881	0.202	0.202	0.000	0.000	0.000	0.000
7	B	7	PRO	0	0.048	0.041	10.056	-0.028	-0.028	0.000	0.000	0.000	0.000
8	B	8	PRO	0	0.053	0.030	12.564	0.038	0.038	0.000	0.000	0.000	0.000
9	B	9	GLU	-1	-0.817	-0.905	14.139	-0.083	-0.083	0.000	0.000	0.000	0.000
10	B	10	VAL	0	-0.070	-0.036	10.153	0.069	0.069	0.000	0.000	0.000	0.000
11	B	11	ASN	0	-0.014	-0.017	8.345	0.176	0.176	0.000	0.000	0.000	0.000
12	B	12	SER	0	0.049	-0.001	10.769	0.138	0.138	0.000	0.000	0.000	0.000
13	B	13	ALA	0	-0.042	-0.021	14.181	0.060	0.060	0.000	0.000	0.000	0.000
14	B	14	ASN	0	-0.085	-0.050	9.097	0.041	0.041	0.000	0.000	0.000	0.000
15	B	15	ILE	0	-0.031	-0.003	10.895	0.156	0.156	0.000	0.000	0.000	0.000
16	B	16	TYR	0	-0.048	-0.033	13.552	0.005	0.005	0.000	0.000	0.000	0.000
17	B	17	ALA	0	-0.034	0.006	16.056	-0.028	-0.028	0.000	0.000	0.000	0.000
18	B	18	GLY	0	0.014	-0.005	15.524	0.070	0.070	0.000	0.000	0.000	0.000
19	B	19	PRO	0	-0.082	-0.043	16.008	-0.037	-0.037	0.000	0.000	0.000	0.000
20	B	20	GLY	0	0.060	0.046	17.637	-0.030	-0.030	0.000	0.000	0.000	0.000
21	B	21	PRO	0	0.061	0.017	16.947	0.022	0.022	0.000	0.000	0.000	0.000
22	B	22	ASP	-1	-0.833	-0.916	17.960	0.180	0.180	0.000	0.000	0.000	0.000
23	B	23	SER	0	-0.006	-0.006	17.241	-0.010	-0.010	0.000	0.000	0.000	0.000
24	B	24	MET	0	0.037	0.022	11.781	-0.021	-0.021	0.000	0.000	0.000	0.000
25	B	25	LEU	0	0.087	0.042	17.466	-0.020	-0.020	0.000	0.000	0.000	0.000
26	B	26	ALA	0	-0.105	-0.030	20.884	-0.022	-0.022	0.000	0.000	0.000	0.000
27	B	27	ALA	0	0.034	0.014	18.365	-0.015	-0.015	0.000	0.000	0.000	0.000
28	B	28	ALA	0	0.015	0.011	19.683	-0.014	-0.014	0.000	0.000	0.000	0.000
29	B	29	ARG	1	0.818	0.880	21.093	-0.192	-0.192	0.000	0.000	0.000	0.000
30	B	30	ALA	0	0.003	0.008	23.185	-0.013	-0.013	0.000	0.000	0.000	0.000
31	B	31	TRP	0	0.041	-0.004	18.606	-0.017	-0.017	0.000	0.000	0.000	0.000
32	B	32	ARG	1	0.865	0.925	23.405	-0.147	-0.147	0.000	0.000	0.000	0.000
33	B	33	SER	0	-0.003	-0.007	26.115	-0.010	-0.010	0.000	0.000	0.000	0.000
34	B	34	LEU	0	-0.004	0.004	23.836	-0.008	-0.008	0.000	0.000	0.000	0.000
35	B	35	ASP	-1	-0.841	-0.927	25.848	0.117	0.117	0.000	0.000	0.000	0.000
36	B	36	VAL	0	-0.017	0.006	27.707	-0.010	-0.010	0.000	0.000	0.000	0.000
37	B	37	GLU	-1	-0.908	-0.954	30.979	0.084	0.084	0.000	0.000	0.000	0.000
38	B	38	MET	0	-0.011	-0.010	28.371	-0.007	-0.007	0.000	0.000	0.000	0.000
39	B	39	THR	0	-0.010	-0.018	30.665	-0.007	-0.007	0.000	0.000	0.000	0.000
40	B	40	ALA	0	-0.005	-0.001	32.881	-0.007	-0.007	0.000	0.000	0.000	0.000
41	B	41	VAL	0	0.010	0.013	33.855	-0.006	-0.006	0.000	0.000	0.000	0.000
42	B	42	GLN	0	0.008	0.006	33.273	-0.006	-0.006	0.000	0.000	0.000	0.000
43	B	43	ARG	1	0.886	0.924	34.242	-0.078	-0.078	0.000	0.000	0.000	0.000
44	B	44	SER	0	-0.030	-0.023	38.519	-0.005	-0.005	0.000	0.000	0.000	0.000
45	B	45	PHE	0	0.004	0.012	37.820	-0.004	-0.004	0.000	0.000	0.000	0.000
46	B	46	ASN	0	0.033	0.013	39.463	-0.004	-0.004	0.000	0.000	0.000	0.000
47	B	47	ARG	1	0.968	0.986	41.133	-0.051	-0.051	0.000	0.000	0.000	0.000
48	B	48	THR	0	-0.039	-0.012	42.987	-0.003	-0.003	0.000	0.000	0.000	0.000
49	B	49	LEU	0	-0.016	-0.009	40.689	-0.002	-0.002	0.000	0.000	0.000	0.000
50	B	50	LEU	0	0.017	-0.002	44.327	-0.002	-0.002	0.000	0.000	0.000	0.000
51	B	51	SER	0	-0.040	-0.036	46.987	-0.002	-0.002	0.000	0.000	0.000	0.000
52	B	52	LEU	0	0.003	0.006	47.449	-0.002	-0.002	0.000	0.000	0.000	0.000
53	B	53	MET	0	-0.037	-0.034	48.744	-0.001	-0.001	0.000	0.000	0.000	0.000
54	B	54	ASP	-1	-0.974	-0.979	50.624	0.033	0.033	0.000	0.000	0.000	0.000
55	B	55	ALA	0	-0.012	-0.009	52.934	-0.001	-0.001	0.000	0.000	0.000	0.000
56	B	56	TRP	0	-0.064	-0.038	53.530	-0.001	-0.001	0.000	0.000	0.000	0.000
57	B	57	ALA	0	0.038	0.035	54.222	0.000	0.000	0.000	0.000	0.000	0.000
58	B	58	GLY	0	0.027	0.004	54.181	-0.002	-0.002	0.000	0.000	0.000	0.000
59	B	59	PRO	0	0.009	-0.013	53.517	0.001	0.001	0.000	0.000	0.000	0.000
60	B	60	VAL	0	0.026	0.022	52.056	0.001	0.001	0.000	0.000	0.000	0.000
61	B	61	VAL	0	0.040	0.030	49.495	0.002	0.002	0.000	0.000	0.000	0.000
62	B	62	MET	0	-0.042	-0.010	48.671	0.001	0.001	0.000	0.000	0.000	0.000
63	B	63	GLN	0	0.066	0.026	47.542	0.001	0.001	0.000	0.000	0.000	0.000
64	B	64	LEU	0	-0.006	0.010	45.507	0.002	0.002	0.000	0.000	0.000	0.000
65	B	65	MET	0	-0.017	-0.003	44.241	0.004	0.004	0.000	0.000	0.000	0.000
66	B	66	GLU	-1	-0.995	-1.010	42.880	0.041	0.041	0.000	0.000	0.000	0.000
67	B	67	ALA	0	-0.014	-0.009	41.936	0.002	0.002	0.000	0.000	0.000	0.000
68	B	68	ALA	0	0.037	0.016	40.061	0.003	0.003	0.000	0.000	0.000	0.000
69	B	69	LYS	1	0.938	0.981	38.524	-0.044	-0.044	0.000	0.000	0.000	0.000
70	B	70	PRO	0	-0.025	-0.026	35.448	0.003	0.003	0.000	0.000	0.000	0.000
71	B	71	PHE	0	0.076	0.039	33.580	0.004	0.004	0.000	0.000	0.000	0.000
72	B	72	VAL	0	0.026	0.014	34.155	0.004	0.004	0.000	0.000	0.000	0.000
73	B	73	ARG	1	0.885	0.959	33.159	-0.060	-0.060	0.000	0.000	0.000	0.000
74	B	74	TRP	0	0.024	0.004	27.205	-0.001	-0.001	0.000	0.000	0.000	0.000
75	B	75	LEU	0	0.035	0.016	29.504	0.006	0.006	0.000	0.000	0.000	0.000
76	B	76	THR	0	-0.039	-0.034	30.739	0.002	0.002	0.000	0.000	0.000	0.000
77	B	77	ASP	-1	-0.873	-0.919	26.520	0.114	0.114	0.000	0.000	0.000	0.000
78	B	78	LEU	0	0.023	0.019	24.826	0.008	0.008	0.000	0.000	0.000	0.000
79	B	79	CYS	0	-0.007	0.000	25.599	0.008	0.008	0.000	0.000	0.000	0.000
80	B	80	VAL	0	-0.023	-0.001	24.852	0.004	0.004	0.000	0.000	0.000	0.000
81	B	81	GLN	0	-0.016	-0.007	20.153	-0.008	-0.008	0.000	0.000	0.000	0.000
82	B	82	LEU	0	-0.017	-0.012	21.675	0.015	0.015	0.000	0.000	0.000	0.000
83	B	83	SER	0	-0.044	0.000	22.896	0.010	0.010	0.000	0.000	0.000	0.000
84	B	84	GLU	-1	-0.805	-0.865	19.016	0.169	0.169	0.000	0.000	0.000	0.000
85	B	85	VAL	0	0.019	-0.002	17.406	0.019	0.019	0.000	0.000	0.000	0.000
86	B	86	GLU	-1	-0.822	-0.893	18.285	0.185	0.185	0.000	0.000	0.000	0.000
87	B	87	ARG	1	0.831	0.891	19.790	-0.135	-0.135	0.000	0.000	0.000	0.000
88	B	88	GLN	0	0.052	0.002	14.984	0.029	0.029	0.000	0.000	0.000	0.000
89	B	89	ILE	0	0.007	0.011	15.042	0.046	0.046	0.000	0.000	0.000	0.000
90	B	90	HIS	0	-0.068	-0.047	16.053	0.020	0.020	0.000	0.000	0.000	0.000
91	B	91	GLU	-1	-0.928	-0.946	15.443	0.214	0.214	0.000	0.000	0.000	0.000
92	B	92	ILE	0	0.001	-0.001	10.808	0.022	0.022	0.000	0.000	0.000	0.000
93	B	93	VAL	0	-0.035	-0.018	13.223	0.043	0.043	0.000	0.000	0.000	0.000
94	B	94	ARG	1	0.914	0.956	15.944	-0.197	-0.197	0.000	0.000	0.000	0.000
95	B	95	ALA	0	-0.016	-0.001	11.944	-0.021	-0.021	0.000	0.000	0.000	0.000
96	B	96	TYR	0	-0.020	-0.010	12.462	-0.016	-0.016	0.000	0.000	0.000	0.000
97	B	97	GLU	-1	-0.936	-0.982	13.745	0.183	0.183	0.000	0.000	0.000	0.000
98	B	98	TRP	0	-0.030	-0.029	15.519	-0.027	-0.027	0.000	0.000	0.000	0.000
99	B	99	ALA	0	0.051	0.033	11.716	-0.035	-0.035	0.000	0.000	0.000	0.000
100	B	100	HIS	0	-0.032	-0.037	13.575	-0.046	-0.046	0.000	0.000	0.000	0.000
101	B	101	HIS	0	-0.184	-0.092	16.307	-0.036	-0.036	0.000	0.000	0.000	0.000
102	B	102	ASP	-1	-0.855	-0.919	15.486	0.018	0.018	0.000	0.000	0.000	0.000
103	B	103	MET	0	-0.054	0.014	10.671	-0.071	-0.071	0.000	0.000	0.000	0.000
104	B	104	VAL	0	0.053	0.038	15.475	0.022	0.022	0.000	0.000	0.000	0.000
105	B	105	PRO	0	0.000	0.004	18.008	0.021	0.021	0.000	0.000	0.000	0.000
106	B	106	LEU	0	0.011	-0.005	17.046	-0.017	-0.017	0.000	0.000	0.000	0.000
107	B	107	ALA	0	-0.040	-0.014	20.318	-0.015	-0.015	0.000	0.000	0.000	0.000
108	B	108	GLN	0	0.034	0.012	22.464	0.005	0.005	0.000	0.000	0.000	0.000
109	B	109	ILE	0	0.041	0.044	17.319	-0.009	-0.009	0.000	0.000	0.000	0.000
110	B	110	TYR	0	-0.032	-0.033	20.067	0.002	0.002	0.000	0.000	0.000	0.000
111	B	111	ASN	0	-0.080	-0.041	24.099	0.005	0.005	0.000	0.000	0.000	0.000
112	B	112	ASN	0	0.042	0.023	23.799	-0.004	-0.004	0.000	0.000	0.000	0.000
113	B	113	ARG	1	0.801	0.879	21.693	0.148	0.148	0.000	0.000	0.000	0.000
114	B	114	ALA	0	-0.023	-0.013	25.503	0.002	0.002	0.000	0.000	0.000	0.000
115	B	115	GLU	-1	-0.898	-0.954	28.850	-0.060	-0.060	0.000	0.000	0.000	0.000
116	B	116	ARG	1	0.849	0.906	26.124	0.135	0.135	0.000	0.000	0.000	0.000
117	B	117	GLN	0	-0.078	-0.052	29.549	-0.006	-0.006	0.000	0.000	0.000	0.000
118	B	118	ILE	0	0.025	0.012	31.119	0.003	0.003	0.000	0.000	0.000	0.000
119	B	119	LEU	0	-0.002	0.008	32.003	0.003	0.003	0.000	0.000	0.000	0.000
120	B	120	ILE	0	-0.016	-0.017	29.998	0.001	0.001	0.000	0.000	0.000	0.000
121	B	121	ASP	-1	-0.903	-0.935	34.357	-0.050	-0.050	0.000	0.000	0.000	0.000
122	B	122	ASN	0	-0.083	-0.048	36.898	0.007	0.007	0.000	0.000	0.000	0.000
123	B	123	ASN	0	-0.045	-0.022	35.932	0.003	0.003	0.000	0.000	0.000	0.000
124	B	124	ALA	0	-0.001	0.002	38.504	-0.002	-0.002	0.000	0.000	0.000	0.000
125	B	125	LEU	0	-0.025	-0.015	41.553	0.001	0.001	0.000	0.000	0.000	0.000
126	B	126	GLY	0	-0.005	0.002	38.850	0.000	0.000	0.000	0.000	0.000	0.000
127	B	127	GLN	0	-0.054	-0.029	38.514	-0.006	-0.006	0.000	0.000	0.000	0.000
128	B	128	PHE	0	0.035	0.023	35.831	0.000	0.000	0.000	0.000	0.000	0.000
129	B	129	THR	0	-0.030	-0.035	33.633	-0.005	-0.005	0.000	0.000	0.000	0.000
130	B	130	ALA	0	-0.016	0.002	32.711	-0.007	-0.007	0.000	0.000	0.000	0.000
131	B	131	GLN	0	0.076	0.035	31.789	-0.005	-0.005	0.000	0.000	0.000	0.000
132	B	132	ILE	0	-0.047	-0.017	29.827	-0.003	-0.003	0.000	0.000	0.000	0.000
133	B	133	ALA	0	0.002	0.002	28.068	-0.008	-0.008	0.000	0.000	0.000	0.000
134	B	134	ASP	-1	-0.905	-0.955	27.098	-0.138	-0.138	0.000	0.000	0.000	0.000
135	B	135	LEU	0	0.008	0.003	26.616	-0.009	-0.009	0.000	0.000	0.000	0.000
136	B	136	ASP	-1	-0.795	-0.855	23.798	-0.164	-0.164	0.000	0.000	0.000	0.000
137	B	137	GLN	0	-0.065	-0.028	21.761	-0.014	-0.014	0.000	0.000	0.000	0.000
138	B	138	GLU	-1	-0.844	-0.907	21.999	-0.141	-0.141	0.000	0.000	0.000	0.000
139	B	139	TYR	0	-0.119	-0.080	17.765	-0.016	-0.016	0.000	0.000	0.000	0.000
140	B	140	ASP	-1	-0.890	-0.962	17.903	-0.351	-0.351	0.000	0.000	0.000	0.000
141	B	141	ASP	-1	-0.863	-0.929	17.297	-0.316	-0.316	0.000	0.000	0.000	0.000
142	B	142	PHE	0	-0.037	-0.033	17.584	-0.010	-0.010	0.000	0.000	0.000	0.000
143	B	143	TRP	0	-0.058	-0.043	11.701	0.084	0.084	0.000	0.000	0.000	0.000
144	B	144	ASP	-1	-0.973	-0.977	12.764	-0.762	-0.762	0.000	0.000	0.000	0.000
145	B	145	GLU	-1	-0.916	-0.947	12.972	-0.304	-0.304	0.000	0.000	0.000	0.000
146	B	146	ASP	-1	-0.741	-0.880	11.566	-0.132	-0.132	0.000	0.000	0.000	0.000
147	B	147	GLY	0	-0.032	-0.014	8.815	0.003	0.003	0.000	0.000	0.000	0.000
148	B	148	GLU	-1	-0.830	-0.892	8.508	-0.708	-0.708	0.000	0.000	0.000	0.000
149	B	149	VAL	0	0.051	0.020	10.297	0.057	0.057	0.000	0.000	0.000	0.000
150	B	150	MET	0	-0.018	-0.018	6.107	0.303	0.303	0.000	0.000	0.000	0.000
151	B	151	ARG	1	0.716	0.839	5.733	1.145	1.145	0.000	0.000	0.000	0.000
152	B	152	ASP	-1	-0.760	-0.867	6.777	0.176	0.176	0.000	0.000	0.000	0.000
153	B	153	TYR	0	-0.030	-0.004	8.278	0.182	0.182	0.000	0.000	0.000	0.000
154	B	154	ARG	1	0.889	0.937	2.181	1.276	0.856	6.936	-1.956	-4.559	0.001
155	B	155	LEU	0	-0.036	-0.013	6.281	0.020	0.020	0.000	0.000	0.000	0.000
156	B	156	ARG	1	0.879	0.920	8.821	-0.080	-0.080	0.000	0.000	0.000	0.000
157	B	157	VAL	0	-0.012	-0.002	6.814	-0.092	-0.092	0.000	0.000	0.000	0.000
158	B	158	SER	0	-0.012	-0.007	6.726	-0.095	-0.095	0.000	0.000	0.000	0.000
159	B	159	ASP	-1	-0.912	-0.954	8.266	0.095	0.095	0.000	0.000	0.000	0.000
160	B	160	ALA	0	-0.056	-0.023	11.702	-0.067	-0.067	0.000	0.000	0.000	0.000
161	B	161	LEU	0	-0.008	-0.016	7.055	-0.069	-0.069	0.000	0.000	0.000	0.000
162	B	162	SER	0	-0.086	-0.043	11.100	-0.080	-0.080	0.000	0.000	0.000	0.000
163	B	163	LYS	1	0.853	0.934	12.711	-0.300	-0.300	0.000	0.000	0.000	0.000
164	B	164	LEU	0	-0.074	-0.019	14.033	-0.033	-0.033	0.000	0.000	0.000	0.000
165	B	165	THR	0	0.014	0.005	15.153	0.006	0.006	0.000	0.000	0.000	0.000
166	B	166	PRO	0	0.017	0.010	16.330	-0.002	-0.002	0.000	0.000	0.000	0.000
167	B	167	TRP	0	0.011	0.013	17.976	-0.023	-0.023	0.000	0.000	0.000	0.000
168	B	168	LYS	1	0.843	0.897	21.218	-0.128	-0.128	0.000	0.000	0.000	0.000
169	B	169	ALA	0	0.017	0.013	24.257	-0.002	-0.002	0.000	0.000	0.000	0.000
170	B	170	PRO	0	-0.002	0.010	26.930	-0.004	-0.004	0.000	0.000	0.000	0.000
171	B	171	PRO	0	-0.031	-0.004	30.387	-0.002	-0.002	0.000	0.000	0.000	0.000
172	B	172	PRO	0	0.005	-0.009	33.284	0.000	0.000	0.000	0.000	0.000	0.000
173	B	173	ILE	0	-0.002	-0.002	36.656	-0.001	-0.001	0.000	0.000	0.000	0.000
174	B	174	ALA	0	-0.008	0.002	39.888	-0.002	-0.002	0.000	0.000	0.000	0.000

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