FMO DATABASE

FMODB ID: VRM51

Calculation Name: 4H63-H-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4H63

Chain ID: H

ChEMBL ID:

UniProt ID: Q9P6Q0

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	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	174
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1326957.23718
FMO2-HF: Nuclear repulsion	1256337.115977
FMO2-HF: Total energy	-70620.121203
FMO2-MP2: Total energy	-70828.293229

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:3:ASP)

Summations of interaction energy for fragment #1(H:3:ASP)

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.
57.069	61.086	2.712	-2.503	-4.224	0.018

Interaction energy analysis for fragmet #1(H:3:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.913 / q_NPA : -0.956

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	5	SER	0	-0.033	-0.026	3.306	-4.024	-1.656	0.073	-1.047	-1.394	0.005
4	H	6	THR	0	0.022	0.015	2.537	-12.964	-11.520	2.639	-1.417	-2.665	0.013
5	H	7	GLU	-1	-0.861	-0.914	4.820	29.411	29.616	0.000	-0.039	-0.165	0.000
6	H	8	LYS	1	0.973	0.986	6.938	-30.129	-30.129	0.000	0.000	0.000	0.000
7	H	9	THR	0	-0.050	-0.026	7.678	-2.464	-2.464	0.000	0.000	0.000	0.000
8	H	10	VAL	0	0.025	0.030	8.233	-2.833	-2.833	0.000	0.000	0.000	0.000
9	H	11	GLU	-1	-0.925	-0.968	10.573	20.329	20.329	0.000	0.000	0.000	0.000
10	H	12	SER	0	-0.065	-0.044	12.433	-1.618	-1.618	0.000	0.000	0.000	0.000
11	H	13	LEU	0	0.025	-0.004	12.091	-1.561	-1.561	0.000	0.000	0.000	0.000
12	H	14	GLU	-1	-0.948	-0.966	14.834	13.972	13.972	0.000	0.000	0.000	0.000
13	H	15	ALA	0	0.006	0.009	16.717	-1.136	-1.136	0.000	0.000	0.000	0.000
14	H	16	ILE	0	-0.012	-0.007	16.503	-1.052	-1.052	0.000	0.000	0.000	0.000
15	H	17	ARG	1	0.940	0.963	18.766	-14.722	-14.722	0.000	0.000	0.000	0.000
16	H	18	HIS	0	-0.038	-0.015	20.574	-0.542	-0.542	0.000	0.000	0.000	0.000
17	H	19	ARG	1	0.952	0.976	22.778	-12.825	-12.825	0.000	0.000	0.000	0.000
18	H	20	ILE	0	0.022	0.004	21.764	-0.550	-0.550	0.000	0.000	0.000	0.000
19	H	21	ALA	0	0.000	0.006	24.724	-0.472	-0.472	0.000	0.000	0.000	0.000
20	H	22	GLN	0	-0.021	-0.023	26.473	-0.303	-0.303	0.000	0.000	0.000	0.000
21	H	23	ILE	0	0.031	0.030	27.954	-0.429	-0.429	0.000	0.000	0.000	0.000
22	H	24	VAL	0	0.030	0.018	28.455	-0.396	-0.396	0.000	0.000	0.000	0.000
23	H	25	GLN	0	0.014	0.011	30.875	-0.282	-0.282	0.000	0.000	0.000	0.000
24	H	26	SER	0	-0.042	-0.029	32.791	-0.261	-0.261	0.000	0.000	0.000	0.000
25	H	27	LEU	0	0.003	0.001	32.167	-0.315	-0.315	0.000	0.000	0.000	0.000
26	H	28	THR	0	-0.024	-0.011	34.304	-0.276	-0.276	0.000	0.000	0.000	0.000
27	H	29	HIS	0	0.012	0.007	36.806	-0.241	-0.241	0.000	0.000	0.000	0.000
28	H	30	PHE	0	-0.002	-0.001	38.561	-0.260	-0.260	0.000	0.000	0.000	0.000
29	H	31	LEU	0	0.003	-0.007	38.138	-0.222	-0.222	0.000	0.000	0.000	0.000
30	H	32	ALA	0	0.008	0.009	41.031	-0.201	-0.201	0.000	0.000	0.000	0.000
31	H	33	ILE	0	-0.038	-0.031	42.416	-0.210	-0.210	0.000	0.000	0.000	0.000
32	H	34	LEU	0	-0.067	-0.032	42.864	-0.193	-0.193	0.000	0.000	0.000	0.000
33	H	35	HIS	0	0.020	0.011	43.275	-0.205	-0.205	0.000	0.000	0.000	0.000
34	H	36	GLN	0	-0.111	-0.042	46.493	-0.201	-0.201	0.000	0.000	0.000	0.000
35	H	37	SER	0	-0.051	-0.037	49.654	-0.060	-0.060	0.000	0.000	0.000	0.000
36	H	38	GLU	-1	-0.931	-0.940	51.099	6.021	6.021	0.000	0.000	0.000	0.000
37	H	39	SER	0	0.025	-0.021	52.694	-0.172	-0.172	0.000	0.000	0.000	0.000
38	H	40	LEU	0	-0.047	-0.001	48.868	0.063	0.063	0.000	0.000	0.000	0.000
39	H	41	SER	0	0.068	0.030	48.751	-0.071	-0.071	0.000	0.000	0.000	0.000
40	H	42	PRO	0	0.000	0.006	50.435	-0.033	-0.033	0.000	0.000	0.000	0.000
41	H	43	TRP	0	0.087	0.043	47.179	0.140	0.140	0.000	0.000	0.000	0.000
42	H	44	PRO	0	0.011	-0.009	48.670	0.139	0.139	0.000	0.000	0.000	0.000
43	H	45	THR	0	0.019	0.007	45.922	0.128	0.128	0.000	0.000	0.000	0.000
44	H	46	ILE	0	0.032	0.031	44.969	0.194	0.194	0.000	0.000	0.000	0.000
45	H	47	HIS	0	0.023	0.015	43.811	0.173	0.173	0.000	0.000	0.000	0.000
46	H	48	LYS	1	0.931	0.963	42.318	-6.967	-6.967	0.000	0.000	0.000	0.000
47	H	49	ASN	0	-0.010	-0.035	40.272	0.376	0.376	0.000	0.000	0.000	0.000
48	H	50	PHE	0	0.036	0.029	39.223	0.203	0.203	0.000	0.000	0.000	0.000
49	H	51	ASN	0	-0.003	-0.002	38.327	0.278	0.278	0.000	0.000	0.000	0.000
50	H	52	ILE	0	-0.061	-0.015	35.903	0.177	0.177	0.000	0.000	0.000	0.000
51	H	53	LEU	0	0.038	0.020	34.509	0.278	0.278	0.000	0.000	0.000	0.000
52	H	54	LEU	0	0.012	0.016	33.550	0.295	0.295	0.000	0.000	0.000	0.000
53	H	55	SER	0	0.000	-0.010	33.231	0.342	0.342	0.000	0.000	0.000	0.000
54	H	56	GLN	0	0.014	0.014	30.290	0.571	0.571	0.000	0.000	0.000	0.000
55	H	57	ILE	0	0.004	-0.011	28.927	0.420	0.420	0.000	0.000	0.000	0.000
56	H	58	HIS	0	0.017	0.023	28.673	0.325	0.325	0.000	0.000	0.000	0.000
57	H	59	SER	0	-0.036	-0.023	26.812	0.307	0.307	0.000	0.000	0.000	0.000
58	H	60	LEU	0	-0.016	-0.011	23.843	0.514	0.514	0.000	0.000	0.000	0.000
59	H	61	SER	0	0.044	0.017	23.939	0.402	0.402	0.000	0.000	0.000	0.000
60	H	62	ASN	0	-0.014	-0.008	24.408	0.245	0.245	0.000	0.000	0.000	0.000
61	H	63	ASN	0	-0.046	-0.031	19.908	0.957	0.957	0.000	0.000	0.000	0.000
62	H	64	LEU	0	0.017	0.002	19.772	0.706	0.706	0.000	0.000	0.000	0.000
63	H	65	ALA	0	0.008	0.005	19.577	0.601	0.601	0.000	0.000	0.000	0.000
64	H	66	ALA	0	-0.033	-0.006	19.468	0.252	0.252	0.000	0.000	0.000	0.000
65	H	67	HIS	0	-0.014	-0.009	14.577	0.897	0.897	0.000	0.000	0.000	0.000
66	H	68	SER	0	0.019	0.019	15.668	0.494	0.494	0.000	0.000	0.000	0.000
67	H	69	HIS	0	0.008	0.008	11.958	0.465	0.465	0.000	0.000	0.000	0.000
68	H	70	THR	0	-0.003	0.000	10.352	0.263	0.263	0.000	0.000	0.000	0.000
69	H	71	LEU	0	0.023	0.023	11.478	1.270	1.270	0.000	0.000	0.000	0.000
70	H	72	GLN	0	0.022	0.013	14.028	0.580	0.580	0.000	0.000	0.000	0.000
71	H	73	THR	0	-0.116	-0.056	10.771	0.429	0.429	0.000	0.000	0.000	0.000
72	H	74	THR	0	-0.052	-0.041	8.940	2.598	2.598	0.000	0.000	0.000	0.000
73	H	75	SER	0	0.025	0.006	11.491	-2.114	-2.114	0.000	0.000	0.000	0.000
74	H	76	ILE	0	-0.017	0.003	12.579	1.245	1.245	0.000	0.000	0.000	0.000
75	H	77	TYR	0	-0.012	-0.009	10.276	-0.843	-0.843	0.000	0.000	0.000	0.000
76	H	78	PRO	0	-0.013	0.003	15.830	0.572	0.572	0.000	0.000	0.000	0.000
77	H	79	SER	0	0.056	0.032	15.051	0.548	0.548	0.000	0.000	0.000	0.000
78	H	80	LEU	0	-0.004	-0.026	15.208	-1.022	-1.022	0.000	0.000	0.000	0.000
79	H	81	GLU	-1	-0.933	-0.957	18.218	15.939	15.939	0.000	0.000	0.000	0.000
80	H	82	PHE	0	-0.029	-0.013	20.226	-0.683	-0.683	0.000	0.000	0.000	0.000
81	H	83	PRO	0	0.023	0.032	21.915	-0.171	-0.171	0.000	0.000	0.000	0.000
82	H	84	VAL	0	-0.027	-0.048	22.511	-0.518	-0.518	0.000	0.000	0.000	0.000
83	H	85	LYS	1	0.915	0.960	25.579	-11.441	-11.441	0.000	0.000	0.000	0.000
84	H	86	GLU	-1	-0.925	-0.962	29.047	9.632	9.632	0.000	0.000	0.000	0.000
85	H	87	GLN	0	-0.009	-0.007	27.991	-0.455	-0.455	0.000	0.000	0.000	0.000
86	H	88	GLU	-1	-0.865	-0.928	26.579	11.429	11.429	0.000	0.000	0.000	0.000
87	H	89	PRO	0	0.014	-0.011	27.172	0.245	0.245	0.000	0.000	0.000	0.000
88	H	90	LEU	0	0.002	0.013	26.016	-0.023	-0.023	0.000	0.000	0.000	0.000
89	H	91	LEU	0	0.001	0.013	20.894	0.292	0.292	0.000	0.000	0.000	0.000
90	H	92	THR	0	-0.021	-0.028	23.861	0.224	0.224	0.000	0.000	0.000	0.000
91	H	93	THR	0	-0.038	-0.015	25.780	-0.036	-0.036	0.000	0.000	0.000	0.000
92	H	94	LEU	0	-0.055	-0.030	22.578	0.046	0.046	0.000	0.000	0.000	0.000
93	H	95	LEU	0	-0.010	-0.002	18.855	0.365	0.365	0.000	0.000	0.000	0.000
94	H	96	ARG	1	0.924	0.969	22.403	-9.977	-9.977	0.000	0.000	0.000	0.000
95	H	97	THR	0	0.028	0.007	23.058	0.188	0.188	0.000	0.000	0.000	0.000
96	H	98	LYS	1	0.836	0.943	24.838	-9.388	-9.388	0.000	0.000	0.000	0.000
97	H	99	ALA	0	0.091	0.052	28.628	0.094	0.094	0.000	0.000	0.000	0.000
98	H	100	LEU	0	-0.016	-0.020	30.701	-0.133	-0.133	0.000	0.000	0.000	0.000
99	H	101	PRO	0	0.034	0.013	34.016	-0.012	-0.012	0.000	0.000	0.000	0.000
100	H	102	GLU	-1	-0.881	-0.944	37.055	7.461	7.461	0.000	0.000	0.000	0.000
101	H	103	VAL	0	-0.051	-0.026	32.455	-0.074	-0.074	0.000	0.000	0.000	0.000
102	H	104	GLU	-1	-0.918	-0.965	33.264	9.141	9.141	0.000	0.000	0.000	0.000
103	H	105	GLU	-1	-0.925	-0.965	35.948	7.175	7.175	0.000	0.000	0.000	0.000
104	H	106	TRP	0	-0.018	0.005	34.505	-0.030	-0.030	0.000	0.000	0.000	0.000
105	H	107	GLU	-1	-0.934	-0.954	32.245	9.371	9.371	0.000	0.000	0.000	0.000
106	H	108	ALA	0	-0.016	-0.011	37.056	-0.113	-0.113	0.000	0.000	0.000	0.000
107	H	109	ASN	0	-0.021	-0.016	39.594	-0.146	-0.146	0.000	0.000	0.000	0.000
108	H	110	THR	0	-0.029	-0.041	38.924	-0.060	-0.060	0.000	0.000	0.000	0.000
109	H	111	LEU	0	-0.013	-0.006	36.068	-0.033	-0.033	0.000	0.000	0.000	0.000
110	H	112	GLN	0	-0.021	0.000	40.419	-0.144	-0.144	0.000	0.000	0.000	0.000
111	H	113	GLU	-1	-0.942	-0.988	43.990	6.759	6.759	0.000	0.000	0.000	0.000
112	H	114	TYR	0	-0.051	-0.008	40.574	-0.120	-0.120	0.000	0.000	0.000	0.000
113	H	115	GLU	-1	-0.894	-0.958	41.416	7.469	7.469	0.000	0.000	0.000	0.000
114	H	116	ALA	0	-0.099	-0.035	45.245	-0.152	-0.152	0.000	0.000	0.000	0.000
115	H	117	SER	0	-0.112	-0.056	46.316	-0.142	-0.142	0.000	0.000	0.000	0.000
116	H	118	ILE	0	-0.059	-0.014	44.228	-0.178	-0.178	0.000	0.000	0.000	0.000
117	H	127	ALA	0	0.026	0.007	37.169	-0.027	-0.027	0.000	0.000	0.000	0.000
118	H	128	ASN	0	-0.045	-0.035	37.716	0.115	0.115	0.000	0.000	0.000	0.000
119	H	129	ASP	-1	-0.826	-0.924	40.144	7.061	7.061	0.000	0.000	0.000	0.000
120	H	130	ALA	0	-0.056	-0.024	37.047	-0.039	-0.039	0.000	0.000	0.000	0.000
121	H	131	TYR	0	0.030	0.019	35.187	0.117	0.117	0.000	0.000	0.000	0.000
122	H	132	GLN	0	0.022	0.006	37.603	-0.121	-0.121	0.000	0.000	0.000	0.000
123	H	133	LYS	1	0.942	0.968	40.877	-7.120	-7.120	0.000	0.000	0.000	0.000
124	H	134	ASP	-1	-0.863	-0.929	35.175	8.436	8.436	0.000	0.000	0.000	0.000
125	H	135	GLN	0	-0.029	-0.020	38.585	-0.007	-0.007	0.000	0.000	0.000	0.000
126	H	136	LEU	0	-0.037	-0.013	39.770	-0.146	-0.146	0.000	0.000	0.000	0.000
127	H	137	TRP	0	-0.003	-0.006	39.573	-0.184	-0.184	0.000	0.000	0.000	0.000
128	H	138	ASP	-1	-0.874	-0.920	37.098	8.186	8.186	0.000	0.000	0.000	0.000
129	H	139	GLN	0	0.053	0.011	39.636	0.099	0.099	0.000	0.000	0.000	0.000
130	H	140	ALA	0	-0.024	0.003	42.989	-0.142	-0.142	0.000	0.000	0.000	0.000
131	H	141	ARG	1	0.851	0.918	37.650	-8.162	-8.162	0.000	0.000	0.000	0.000
132	H	142	ILE	0	-0.016	-0.010	39.307	-0.023	-0.023	0.000	0.000	0.000	0.000
133	H	143	ILE	0	0.029	0.014	43.029	-0.108	-0.108	0.000	0.000	0.000	0.000
134	H	144	PHE	0	-0.020	-0.011	44.825	-0.106	-0.106	0.000	0.000	0.000	0.000
135	H	145	MET	0	-0.064	-0.055	39.571	-0.004	-0.004	0.000	0.000	0.000	0.000
136	H	146	GLU	-1	-0.938	-0.945	45.008	6.579	6.579	0.000	0.000	0.000	0.000
137	H	147	GLU	-1	-0.889	-0.949	47.520	5.777	5.777	0.000	0.000	0.000	0.000
138	H	148	ARG	1	0.851	0.930	44.798	-6.882	-6.882	0.000	0.000	0.000	0.000
139	H	149	GLU	-1	-0.941	-0.979	46.720	6.562	6.562	0.000	0.000	0.000	0.000
140	H	150	ASN	0	-0.046	-0.015	50.317	-0.012	-0.012	0.000	0.000	0.000	0.000
141	H	151	TYR	0	-0.059	-0.019	53.234	-0.213	-0.213	0.000	0.000	0.000	0.000
142	H	152	SER	0	-0.013	-0.006	53.435	0.123	0.123	0.000	0.000	0.000	0.000
143	H	153	TRP	0	-0.029	-0.007	50.990	-0.108	-0.108	0.000	0.000	0.000	0.000
144	H	154	PHE	0	-0.034	-0.012	49.107	0.003	0.003	0.000	0.000	0.000	0.000
145	H	171	ARG	1	0.977	0.975	58.039	-5.277	-5.277	0.000	0.000	0.000	0.000
146	H	172	GLN	0	0.024	0.000	63.621	0.085	0.085	0.000	0.000	0.000	0.000
147	H	173	LEU	0	0.063	0.034	66.555	-0.040	-0.040	0.000	0.000	0.000	0.000
148	H	174	GLU	-1	-0.972	-0.992	64.087	4.901	4.901	0.000	0.000	0.000	0.000
149	H	175	ILE	0	0.001	0.004	64.708	-0.027	-0.027	0.000	0.000	0.000	0.000
150	H	176	ASP	-1	-0.878	-0.944	68.673	4.403	4.403	0.000	0.000	0.000	0.000
151	H	177	ARG	1	0.938	0.965	70.680	-4.438	-4.438	0.000	0.000	0.000	0.000
152	H	178	ALA	0	0.009	0.024	69.196	-0.030	-0.030	0.000	0.000	0.000	0.000
153	H	179	THR	0	-0.052	-0.047	71.322	-0.055	-0.055	0.000	0.000	0.000	0.000
154	H	180	GLU	-1	-0.972	-0.981	73.637	4.088	4.088	0.000	0.000	0.000	0.000
155	H	181	GLU	-1	-0.916	-0.954	72.869	4.309	4.309	0.000	0.000	0.000	0.000
156	H	182	GLN	0	-0.043	-0.019	72.204	-0.084	-0.084	0.000	0.000	0.000	0.000
157	H	183	ASN	0	-0.020	-0.014	75.482	-0.072	-0.072	0.000	0.000	0.000	0.000
158	H	184	ALA	0	0.095	0.048	78.798	-0.062	-0.062	0.000	0.000	0.000	0.000
159	H	185	ASN	0	0.005	0.005	75.363	-0.083	-0.083	0.000	0.000	0.000	0.000
160	H	186	GLN	0	-0.032	0.010	79.060	0.010	0.010	0.000	0.000	0.000	0.000
161	H	187	MET	0	0.010	0.008	80.689	-0.042	-0.042	0.000	0.000	0.000	0.000
162	H	188	LEU	0	-0.013	-0.012	80.946	-0.064	-0.064	0.000	0.000	0.000	0.000
163	H	189	THR	0	-0.067	-0.069	81.266	-0.030	-0.030	0.000	0.000	0.000	0.000
164	H	190	ASP	-1	-0.866	-0.925	83.714	3.737	3.737	0.000	0.000	0.000	0.000
165	H	191	ILE	0	0.003	0.023	86.823	-0.063	-0.063	0.000	0.000	0.000	0.000
166	H	192	LEU	0	0.006	0.002	84.163	-0.054	-0.054	0.000	0.000	0.000	0.000
167	H	193	SER	0	-0.062	-0.045	88.613	-0.047	-0.047	0.000	0.000	0.000	0.000
168	H	194	PHE	0	-0.016	0.010	90.264	-0.059	-0.059	0.000	0.000	0.000	0.000
169	H	195	MET	0	0.004	0.002	89.462	-0.049	-0.049	0.000	0.000	0.000	0.000
170	H	196	LYS	1	0.921	0.981	91.198	-3.510	-3.510	0.000	0.000	0.000	0.000
171	H	197	SER	0	-0.111	-0.079	93.104	-0.027	-0.027	0.000	0.000	0.000	0.000
172	H	198	GLY	0	0.046	0.024	94.541	-0.040	-0.040	0.000	0.000	0.000	0.000
173	H	199	LYS	1	0.900	0.948	90.810	-3.538	-3.538	0.000	0.000	0.000	0.000
174	H	200	ARG	1	1.018	1.019	91.423	-3.239	-3.239	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(H:3:ASP)