FMO DATABASE

FMODB ID: LNQ39

Calculation Name: 4XCM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4XCM

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SLM7

Base Structure: X-ray

Registration Date: 2023-09-22

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	OptHSide
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	-1622177.465659
FMO2-HF: Nuclear repulsion	1555810.179961
FMO2-HF: Total energy	-66367.285698
FMO2-MP2: Total energy	-66564.260585

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(A:17:ALA)

Summations of interaction energy for fragment #1(A:17: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.
-1.001	2.633	0.28	-1.708	-2.205	-0.001

Interaction energy analysis for fragmet #1(A:17:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : -0.006

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	A	19	TYR	0	-0.053	-0.050	3.795	0.675	2.661	-0.033	-1.114	-0.839	0.001
4	A	20	THR	0	-0.015	-0.001	6.650	-0.358	-0.358	0.000	0.000	0.000	0.000
5	A	21	VAL	0	-0.025	-0.003	10.365	0.054	0.054	0.000	0.000	0.000	0.000
6	A	22	ALA	0	0.049	0.032	12.935	0.019	0.019	0.000	0.000	0.000	0.000
7	A	23	PRO	0	0.003	-0.016	15.435	-0.043	-0.043	0.000	0.000	0.000	0.000
8	A	24	GLY	0	0.020	0.010	19.017	0.011	0.011	0.000	0.000	0.000	0.000
9	A	25	ASP	-1	-0.796	-0.876	13.315	0.104	0.104	0.000	0.000	0.000	0.000
10	A	26	THR	0	-0.013	-0.011	15.565	-0.029	-0.029	0.000	0.000	0.000	0.000
11	A	27	LEU	0	0.075	0.023	13.256	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	28	TYR	0	-0.003	-0.002	13.843	-0.034	-0.034	0.000	0.000	0.000	0.000
13	A	29	SER	0	-0.004	0.001	14.691	-0.028	-0.028	0.000	0.000	0.000	0.000
14	A	30	ILE	0	0.016	0.016	8.901	0.015	0.015	0.000	0.000	0.000	0.000
15	A	31	ALA	0	0.002	0.004	9.952	-0.051	-0.051	0.000	0.000	0.000	0.000
16	A	32	ARG	1	0.861	0.918	11.388	0.003	0.003	0.000	0.000	0.000	0.000
17	A	33	ARG	1	0.863	0.941	9.270	-0.322	-0.322	0.000	0.000	0.000	0.000
18	A	34	TYR	0	-0.060	-0.040	6.376	0.230	0.230	0.000	0.000	0.000	0.000
19	A	35	GLY	0	-0.009	0.018	8.479	-0.156	-0.156	0.000	0.000	0.000	0.000
20	A	36	THR	0	0.018	0.004	8.812	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	37	THR	0	0.024	0.003	11.382	0.078	0.078	0.000	0.000	0.000	0.000
22	A	38	VAL	0	0.023	-0.006	12.960	-0.062	-0.062	0.000	0.000	0.000	0.000
23	A	39	GLU	-1	-0.921	-0.950	14.763	-0.314	-0.314	0.000	0.000	0.000	0.000
24	A	40	GLU	-1	-0.798	-0.871	10.617	-0.800	-0.800	0.000	0.000	0.000	0.000
25	A	41	LEU	0	-0.007	0.003	8.560	-0.098	-0.098	0.000	0.000	0.000	0.000
26	A	42	MET	0	-0.020	-0.002	11.279	-0.026	-0.026	0.000	0.000	0.000	0.000
27	A	43	ARG	1	0.866	0.903	10.809	0.650	0.650	0.000	0.000	0.000	0.000
28	A	44	LEU	0	-0.075	-0.034	6.295	0.039	0.039	0.000	0.000	0.000	0.000
29	A	45	ASN	0	-0.076	-0.045	8.485	-0.107	-0.107	0.000	0.000	0.000	0.000
30	A	46	GLY	0	-0.009	0.013	11.451	0.073	0.073	0.000	0.000	0.000	0.000
31	A	47	LEU	0	-0.047	-0.018	13.802	0.053	0.053	0.000	0.000	0.000	0.000
32	A	48	GLU	-1	-0.900	-0.946	16.501	-0.190	-0.190	0.000	0.000	0.000	0.000
33	A	49	SER	0	-0.051	-0.037	19.350	0.030	0.030	0.000	0.000	0.000	0.000
34	A	50	PHE	0	0.015	-0.017	18.669	-0.023	-0.023	0.000	0.000	0.000	0.000
35	A	51	LEU	0	-0.039	-0.006	19.175	0.012	0.012	0.000	0.000	0.000	0.000
36	A	52	LEU	0	0.017	-0.001	13.664	-0.030	-0.030	0.000	0.000	0.000	0.000
37	A	53	GLN	0	-0.005	0.011	17.789	0.021	0.021	0.000	0.000	0.000	0.000
38	A	54	PRO	0	0.019	-0.012	16.650	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	55	GLY	0	-0.009	0.004	14.710	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	56	GLN	0	0.005	0.012	13.296	0.033	0.033	0.000	0.000	0.000	0.000
41	A	57	VAL	0	-0.005	-0.010	8.024	0.035	0.035	0.000	0.000	0.000	0.000
42	A	58	LEU	0	-0.033	-0.007	8.455	-0.078	-0.078	0.000	0.000	0.000	0.000
43	A	59	LYS	1	0.970	0.967	5.063	0.692	0.692	0.000	0.000	0.000	0.000
44	A	60	LEU	0	-0.004	-0.001	2.591	-0.236	0.956	0.309	-0.482	-1.018	-0.001
45	A	61	PRO	0	-0.011	0.007	3.846	-0.922	-0.466	0.004	-0.112	-0.348	-0.001
46	A	117	PRO	0	0.004	-0.020	9.821	0.056	0.056	0.000	0.000	0.000	0.000
47	A	118	PRO	0	-0.022	0.002	12.151	-0.058	-0.058	0.000	0.000	0.000	0.000
48	A	119	PRO	0	0.037	0.014	13.052	0.001	0.001	0.000	0.000	0.000	0.000
49	A	120	PRO	0	0.017	0.006	16.280	0.014	0.014	0.000	0.000	0.000	0.000
50	A	121	GLU	-1	-0.787	-0.868	19.244	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	122	PRO	0	-0.072	-0.031	20.880	0.002	0.002	0.000	0.000	0.000	0.000
52	A	123	GLU	-1	-0.782	-0.856	24.183	0.032	0.032	0.000	0.000	0.000	0.000
53	A	124	ALA	0	-0.033	-0.033	26.193	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	125	LEU	0	-0.012	0.005	28.034	0.006	0.006	0.000	0.000	0.000	0.000
55	A	126	ASP	-1	-0.796	-0.899	29.046	0.029	0.029	0.000	0.000	0.000	0.000
56	A	127	PRO	0	-0.018	-0.017	28.979	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	128	GLU	-1	-0.848	-0.902	31.937	0.022	0.022	0.000	0.000	0.000	0.000
58	A	129	SER	0	-0.042	-0.027	33.421	0.001	0.001	0.000	0.000	0.000	0.000
59	A	130	PRO	0	0.024	-0.003	35.182	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	131	LEU	0	0.040	0.028	36.590	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	132	LEU	0	0.024	0.009	32.543	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	133	ARG	1	0.848	0.906	36.494	-0.019	-0.019	0.000	0.000	0.000	0.000
63	A	134	ALA	0	0.009	0.014	38.664	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	135	VAL	0	-0.010	-0.012	38.128	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	136	LEU	0	-0.037	-0.037	34.991	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	137	ARG	1	0.832	0.922	39.425	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	138	TYR	0	-0.038	-0.040	42.946	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	139	LEU	0	-0.001	0.021	37.171	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	140	GLY	0	0.007	0.010	41.450	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	141	VAL	0	-0.021	-0.023	43.268	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	142	PRO	0	-0.063	-0.029	46.592	0.000	0.000	0.000	0.000	0.000	0.000
72	A	143	TYR	0	0.000	-0.011	48.170	0.001	0.001	0.000	0.000	0.000	0.000
73	A	144	LYS	1	0.868	0.938	50.062	0.012	0.012	0.000	0.000	0.000	0.000
74	A	145	TYR	0	0.010	0.003	53.577	0.001	0.001	0.000	0.000	0.000	0.000
75	A	146	GLY	0	0.015	-0.008	55.268	0.001	0.001	0.000	0.000	0.000	0.000
76	A	147	ALA	0	-0.026	-0.008	58.356	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	148	ASN	0	-0.013	-0.018	59.620	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	149	SER	0	-0.033	-0.006	55.625	0.000	0.000	0.000	0.000	0.000	0.000
79	A	150	PRO	0	0.042	0.020	55.880	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	151	LEU	0	0.090	0.034	48.346	0.001	0.001	0.000	0.000	0.000	0.000
81	A	152	ALA	0	0.006	-0.002	51.121	0.000	0.000	0.000	0.000	0.000	0.000
82	A	153	LEU	0	-0.052	-0.017	52.479	0.001	0.001	0.000	0.000	0.000	0.000
83	A	154	ASP	-1	-0.721	-0.825	50.837	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	155	CYS	0	-0.111	-0.032	46.973	0.001	0.001	0.000	0.000	0.000	0.000
85	A	156	SER	0	0.040	-0.006	47.453	0.000	0.000	0.000	0.000	0.000	0.000
86	A	157	ALA	0	-0.011	0.002	49.539	0.001	0.001	0.000	0.000	0.000	0.000
87	A	158	PHE	0	-0.006	-0.005	42.120	0.001	0.001	0.000	0.000	0.000	0.000
88	A	159	VAL	0	0.002	-0.005	44.026	0.001	0.001	0.000	0.000	0.000	0.000
89	A	160	ALA	0	0.010	-0.001	46.138	0.002	0.002	0.000	0.000	0.000	0.000
90	A	161	GLN	0	-0.002	0.018	47.999	0.001	0.001	0.000	0.000	0.000	0.000
91	A	162	VAL	0	0.010	-0.006	41.943	0.001	0.001	0.000	0.000	0.000	0.000
92	A	163	TYR	0	-0.031	-0.052	40.412	0.002	0.002	0.000	0.000	0.000	0.000
93	A	164	ALA	0	0.037	0.032	45.605	0.002	0.002	0.000	0.000	0.000	0.000
94	A	165	GLU	-1	-0.846	-0.884	45.372	0.005	0.005	0.000	0.000	0.000	0.000
95	A	166	LEU	0	-0.080	-0.049	40.611	0.002	0.002	0.000	0.000	0.000	0.000
96	A	167	GLY	0	-0.024	0.006	45.087	0.002	0.002	0.000	0.000	0.000	0.000
97	A	168	VAL	0	-0.052	-0.026	44.607	0.000	0.000	0.000	0.000	0.000	0.000
98	A	169	ALA	0	0.003	0.006	47.906	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	170	LEU	0	0.023	-0.004	46.320	0.000	0.000	0.000	0.000	0.000	0.000
100	A	171	PRO	0	-0.016	0.003	50.690	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	172	ARG	1	0.989	1.002	52.039	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	173	THR	0	-0.023	-0.032	52.722	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	174	THR	0	0.065	0.016	48.786	0.001	0.001	0.000	0.000	0.000	0.000
104	A	175	LYS	1	0.880	0.934	50.587	0.006	0.006	0.000	0.000	0.000	0.000
105	A	176	GLU	-1	-0.807	-0.874	52.550	0.000	0.000	0.000	0.000	0.000	0.000
106	A	177	GLN	0	-0.042	-0.035	48.147	0.000	0.000	0.000	0.000	0.000	0.000
107	A	178	TYR	0	-0.049	-0.035	45.668	0.001	0.001	0.000	0.000	0.000	0.000
108	A	179	GLN	0	-0.048	-0.037	49.051	0.000	0.000	0.000	0.000	0.000	0.000
109	A	180	ALA	0	-0.020	0.004	51.235	0.001	0.001	0.000	0.000	0.000	0.000
110	A	181	PHE	0	-0.013	0.005	46.186	0.001	0.001	0.000	0.000	0.000	0.000
111	A	182	PRO	0	0.014	0.015	44.657	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	183	PRO	0	-0.001	-0.028	43.830	0.000	0.000	0.000	0.000	0.000	0.000
113	A	184	VAL	0	-0.041	-0.007	37.455	0.002	0.002	0.000	0.000	0.000	0.000
114	A	185	GLU	-1	-0.944	-0.964	36.892	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	186	ALA	0	-0.002	-0.006	32.891	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	187	PRO	0	-0.056	-0.017	34.725	0.003	0.003	0.000	0.000	0.000	0.000
117	A	188	ARG	1	0.816	0.864	32.064	-0.030	-0.030	0.000	0.000	0.000	0.000
118	A	189	PRO	0	-0.024	-0.027	30.700	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	190	GLY	0	0.055	0.033	33.826	0.004	0.004	0.000	0.000	0.000	0.000
120	A	191	ASP	-1	-0.788	-0.859	37.147	0.010	0.010	0.000	0.000	0.000	0.000
121	A	192	LEU	0	-0.001	0.004	39.090	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	193	VAL	0	-0.026	-0.009	37.676	0.000	0.000	0.000	0.000	0.000	0.000
123	A	194	PHE	0	0.033	0.002	41.029	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	195	PHE	0	-0.010	-0.024	39.630	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	196	SER	0	-0.045	-0.044	45.067	0.001	0.001	0.000	0.000	0.000	0.000
126	A	197	PHE	0	-0.043	-0.048	44.147	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	198	GLY	0	0.000	0.005	48.486	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	199	GLY	0	-0.051	-0.022	50.143	0.000	0.000	0.000	0.000	0.000	0.000
129	A	200	LYS	1	0.889	0.943	51.159	0.015	0.015	0.000	0.000	0.000	0.000
130	A	201	GLU	-1	-0.794	-0.886	52.854	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	202	VAL	0	-0.016	0.005	47.792	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	203	ASP	-1	-0.813	-0.885	49.414	-0.013	-0.013	0.000	0.000	0.000	0.000
133	A	204	HIS	0	0.027	0.017	44.505	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	205	VAL	0	0.009	0.009	44.683	0.000	0.000	0.000	0.000	0.000	0.000
135	A	206	GLY	0	-0.003	-0.001	41.512	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	207	ILE	0	0.006	0.007	38.411	0.001	0.001	0.000	0.000	0.000	0.000
137	A	208	TYR	0	-0.026	0.004	30.919	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	209	LEU	0	0.006	-0.010	33.164	0.003	0.003	0.000	0.000	0.000	0.000
139	A	210	GLY	0	0.043	0.028	30.200	0.004	0.004	0.000	0.000	0.000	0.000
140	A	211	ARG	1	0.896	0.923	22.502	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	212	GLY	0	0.050	0.029	27.998	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	213	VAL	0	-0.021	0.006	30.523	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	214	PHE	0	0.007	-0.002	32.887	0.005	0.005	0.000	0.000	0.000	0.000
144	A	215	ALA	0	0.029	0.024	36.392	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	216	HIS	1	0.803	0.866	38.985	0.022	0.022	0.000	0.000	0.000	0.000
146	A	217	ALA	0	0.068	0.045	42.512	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	218	SER	0	-0.043	-0.028	43.392	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	219	SER	0	0.057	-0.008	45.371	0.001	0.001	0.000	0.000	0.000	0.000
149	A	220	TYR	0	0.015	0.017	42.786	0.001	0.001	0.000	0.000	0.000	0.000
150	A	221	GLY	0	0.023	0.005	47.649	0.000	0.000	0.000	0.000	0.000	0.000
151	A	222	SER	0	-0.032	-0.046	48.408	0.001	0.001	0.000	0.000	0.000	0.000
152	A	223	ARG	1	0.864	0.951	45.107	0.020	0.020	0.000	0.000	0.000	0.000
153	A	224	VAL	0	0.001	0.025	41.252	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	225	VAL	0	0.009	0.011	39.381	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	226	ILE	0	0.021	-0.004	33.855	0.002	0.002	0.000	0.000	0.000	0.000
156	A	227	GLU	-1	-0.824	-0.867	35.269	-0.032	-0.032	0.000	0.000	0.000	0.000
157	A	228	SER	0	0.041	0.015	31.219	0.002	0.002	0.000	0.000	0.000	0.000
158	A	229	LEU	0	0.010	-0.022	33.612	0.000	0.000	0.000	0.000	0.000	0.000
159	A	230	GLU	-1	-0.853	-0.897	29.920	-0.035	-0.035	0.000	0.000	0.000	0.000
160	A	231	ALA	0	-0.007	0.013	33.224	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	232	PRO	0	0.024	-0.007	35.133	0.004	0.004	0.000	0.000	0.000	0.000
162	A	233	PHE	0	-0.001	-0.004	37.667	0.002	0.002	0.000	0.000	0.000	0.000
163	A	234	TYR	0	0.005	-0.028	37.775	0.003	0.003	0.000	0.000	0.000	0.000
164	A	235	ARG	1	0.847	0.904	31.240	0.039	0.039	0.000	0.000	0.000	0.000
165	A	236	LYS	1	0.897	0.959	38.418	0.037	0.037	0.000	0.000	0.000	0.000
166	A	237	VAL	0	-0.033	-0.007	41.949	0.002	0.002	0.000	0.000	0.000	0.000
167	A	238	TYR	0	0.073	0.048	38.399	0.003	0.003	0.000	0.000	0.000	0.000
168	A	239	ARG	1	0.880	0.937	42.026	0.016	0.016	0.000	0.000	0.000	0.000
169	A	240	GLY	0	0.032	0.039	41.334	0.002	0.002	0.000	0.000	0.000	0.000
170	A	241	ALA	0	0.022	0.009	39.150	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	242	ARG	1	0.837	0.927	41.173	0.002	0.002	0.000	0.000	0.000	0.000
172	A	243	ARG	1	0.887	0.959	37.208	-0.014	-0.014	0.000	0.000	0.000	0.000
173	A	244	VAL	0	0.015	0.000	42.157	0.000	0.000	0.000	0.000	0.000	0.000
174	A	245	MET	0	-0.003	0.004	40.788	0.000	0.000	0.000	0.000	0.000	0.000
175	A	246	ALA	0	-0.003	0.009	38.405	0.001	0.001	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:17:ALA)