FMO DATABASE

FMODB ID: 94V32

Calculation Name: 3NNC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3NNC

Chain ID: A

ChEMBL ID:

UniProt ID: Q92879

Base Structure: X-ray

Registration Date: 2023-09-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1585179.372667
FMO2-HF: Nuclear repulsion	1513041.458392
FMO2-HF: Total energy	-72137.914275
FMO2-MP2: Total energy	-72337.77839

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:13:SER)

Summations of interaction energy for fragment #1(A:13:SER)

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.
-12.433	-12.126	13.798	-5.567	-8.538	0.014

Interaction energy analysis for fragmet #1(A:13:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.037 / q_NPA : -0.033

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	15	ALA	0	-0.005	-0.004	3.847	0.161	1.853	-0.011	-0.928	-0.753	0.000
4	A	16	ILE	0	-0.043	-0.016	5.888	0.717	0.717	0.000	0.000	0.000	0.000
5	A	17	LYS	1	0.815	0.906	7.704	-0.725	-0.725	0.000	0.000	0.000	0.000
6	A	18	MET	0	-0.014	0.005	10.243	0.144	0.144	0.000	0.000	0.000	0.000
7	A	19	PHE	0	-0.016	-0.021	12.716	-0.115	-0.115	0.000	0.000	0.000	0.000
8	A	20	VAL	0	0.012	-0.006	16.113	0.029	0.029	0.000	0.000	0.000	0.000
9	A	21	GLY	0	0.007	0.004	18.469	-0.043	-0.043	0.000	0.000	0.000	0.000
10	A	22	GLN	0	-0.001	-0.017	22.046	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	23	VAL	0	0.022	0.022	21.735	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	24	PRO	0	0.037	0.013	24.763	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	25	ARG	1	0.908	0.935	27.772	-0.169	-0.169	0.000	0.000	0.000	0.000
14	A	26	THR	0	-0.007	-0.009	29.805	0.001	0.001	0.000	0.000	0.000	0.000
15	A	27	TRP	0	-0.010	0.002	22.308	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	28	SER	0	-0.038	-0.037	26.201	0.006	0.006	0.000	0.000	0.000	0.000
17	A	29	GLU	-1	-0.708	-0.856	21.966	0.212	0.212	0.000	0.000	0.000	0.000
18	A	30	LYS	1	0.879	0.940	21.455	-0.090	-0.090	0.000	0.000	0.000	0.000
19	A	31	ASP	-1	-0.782	-0.850	22.541	0.126	0.126	0.000	0.000	0.000	0.000
20	A	32	LEU	0	-0.003	-0.015	19.681	0.011	0.011	0.000	0.000	0.000	0.000
21	A	33	ARG	1	0.812	0.895	15.360	-0.101	-0.101	0.000	0.000	0.000	0.000
22	A	34	GLU	-1	-0.855	-0.936	17.490	0.111	0.111	0.000	0.000	0.000	0.000
23	A	35	LEU	0	-0.075	-0.022	18.397	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	36	PHE	0	0.027	-0.027	13.997	0.026	0.026	0.000	0.000	0.000	0.000
25	A	37	GLU	-1	-0.808	-0.902	13.541	0.143	0.143	0.000	0.000	0.000	0.000
26	A	38	GLN	0	-0.104	-0.035	14.472	-0.070	-0.070	0.000	0.000	0.000	0.000
27	A	39	TYR	0	-0.038	-0.020	11.851	-0.026	-0.026	0.000	0.000	0.000	0.000
28	A	40	GLY	0	0.022	0.005	9.056	0.039	0.039	0.000	0.000	0.000	0.000
29	A	41	ALA	0	0.007	0.019	9.127	0.015	0.015	0.000	0.000	0.000	0.000
30	A	42	VAL	0	0.023	0.002	9.743	0.151	0.151	0.000	0.000	0.000	0.000
31	A	43	TYR	0	-0.025	0.005	11.388	-0.097	-0.097	0.000	0.000	0.000	0.000
32	A	44	GLU	-1	-0.827	-0.907	13.014	0.377	0.377	0.000	0.000	0.000	0.000
33	A	45	ILE	0	0.011	0.013	15.329	0.081	0.081	0.000	0.000	0.000	0.000
34	A	46	ASN	0	-0.071	-0.028	18.037	-0.053	-0.053	0.000	0.000	0.000	0.000
35	A	47	VAL	0	0.032	0.018	20.569	0.033	0.033	0.000	0.000	0.000	0.000
36	A	48	LEU	0	-0.010	0.011	20.746	-0.018	-0.018	0.000	0.000	0.000	0.000
37	A	49	ARG	1	0.803	0.853	24.450	-0.206	-0.206	0.000	0.000	0.000	0.000
38	A	50	ASP	-1	-0.839	-0.897	28.116	0.172	0.172	0.000	0.000	0.000	0.000
39	A	51	ARG	1	0.954	0.958	31.146	-0.147	-0.147	0.000	0.000	0.000	0.000
40	A	52	SER	0	-0.017	-0.009	33.980	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	53	GLN	0	0.002	0.004	36.625	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	54	ASN	0	-0.022	0.019	37.499	0.007	0.007	0.000	0.000	0.000	0.000
43	A	55	PRO	0	0.002	-0.008	36.609	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	56	PRO	0	0.026	-0.016	32.454	0.005	0.005	0.000	0.000	0.000	0.000
45	A	57	GLN	0	0.017	0.024	32.404	0.004	0.004	0.000	0.000	0.000	0.000
46	A	58	SER	0	0.056	0.037	27.177	0.015	0.015	0.000	0.000	0.000	0.000
47	A	59	LYS	1	0.860	0.905	26.721	-0.214	-0.214	0.000	0.000	0.000	0.000
48	A	60	GLY	0	0.019	0.018	26.822	0.005	0.005	0.000	0.000	0.000	0.000
49	A	61	CYS	0	-0.057	-0.019	21.972	0.012	0.012	0.000	0.000	0.000	0.000
50	A	62	CYS	0	-0.041	-0.008	19.537	-0.019	-0.019	0.000	0.000	0.000	0.000
51	A	63	PHE	0	0.003	-0.018	16.085	0.046	0.046	0.000	0.000	0.000	0.000
52	A	64	VAL	0	0.035	0.025	12.742	-0.072	-0.072	0.000	0.000	0.000	0.000
53	A	65	THR	0	-0.033	-0.020	10.639	0.181	0.181	0.000	0.000	0.000	0.000
54	A	66	PHE	0	0.030	0.016	7.579	-0.155	-0.155	0.000	0.000	0.000	0.000
55	A	67	TYR	0	0.044	0.002	7.032	0.196	0.196	0.000	0.000	0.000	0.000
56	A	68	THR	0	-0.004	0.007	1.785	0.113	-0.966	4.788	-1.914	-1.795	0.002
57	A	69	ARG	1	0.877	0.923	2.055	-2.558	-3.566	6.382	-1.581	-3.793	-0.001
58	A	70	LYS	1	0.812	0.891	2.385	-7.536	-7.013	2.629	-1.040	-2.112	0.012
59	A	71	ALA	0	0.038	0.024	4.165	-1.697	-1.518	0.010	-0.104	-0.085	0.001
60	A	72	ALA	0	0.006	0.004	6.367	-0.491	-0.491	0.000	0.000	0.000	0.000
61	A	73	LEU	0	-0.001	0.000	7.068	-0.503	-0.503	0.000	0.000	0.000	0.000
62	A	74	GLU	-1	-0.786	-0.871	8.113	-0.133	-0.133	0.000	0.000	0.000	0.000
63	A	75	ALA	0	0.003	0.003	10.315	-0.197	-0.197	0.000	0.000	0.000	0.000
64	A	76	GLN	0	-0.064	-0.055	11.642	-0.033	-0.033	0.000	0.000	0.000	0.000
65	A	77	ASN	0	-0.006	-0.015	11.500	-0.105	-0.105	0.000	0.000	0.000	0.000
66	A	78	ALA	0	-0.007	0.010	14.414	-0.082	-0.082	0.000	0.000	0.000	0.000
67	A	79	LEU	0	-0.028	-0.017	15.960	-0.060	-0.060	0.000	0.000	0.000	0.000
68	A	80	HIS	0	0.046	0.045	16.351	-0.027	-0.027	0.000	0.000	0.000	0.000
69	A	81	ASN	0	-0.083	-0.059	18.346	-0.052	-0.052	0.000	0.000	0.000	0.000
70	A	82	MET	0	0.020	0.029	19.535	-0.041	-0.041	0.000	0.000	0.000	0.000
71	A	83	LYS	1	0.940	0.975	21.342	-0.222	-0.222	0.000	0.000	0.000	0.000
72	A	84	VAL	0	-0.003	0.002	23.116	0.021	0.021	0.000	0.000	0.000	0.000
73	A	85	LEU	0	-0.024	-0.003	22.603	-0.015	-0.015	0.000	0.000	0.000	0.000
74	A	86	PRO	0	0.032	-0.005	26.474	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	87	GLY	0	0.017	0.016	29.935	0.003	0.003	0.000	0.000	0.000	0.000
76	A	88	MET	0	-0.071	-0.006	27.067	0.003	0.003	0.000	0.000	0.000	0.000
77	A	89	HIS	0	-0.041	-0.034	30.251	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	90	HIS	0	0.025	0.010	27.003	0.004	0.004	0.000	0.000	0.000	0.000
79	A	91	PRO	0	0.010	0.023	23.385	0.003	0.003	0.000	0.000	0.000	0.000
80	A	92	ILE	0	0.040	0.013	18.833	0.013	0.013	0.000	0.000	0.000	0.000
81	A	93	GLN	0	-0.059	-0.023	19.672	0.032	0.032	0.000	0.000	0.000	0.000
82	A	94	MET	0	0.006	0.006	13.580	0.031	0.031	0.000	0.000	0.000	0.000
83	A	95	LYS	1	0.836	0.922	13.605	-0.591	-0.591	0.000	0.000	0.000	0.000
84	A	96	PRO	0	0.078	0.032	10.089	-0.027	-0.027	0.000	0.000	0.000	0.000
85	A	97	ALA	0	0.000	-0.001	12.238	-0.145	-0.145	0.000	0.000	0.000	0.000
86	A	98	ASP	-1	-0.785	-0.892	14.312	0.597	0.597	0.000	0.000	0.000	0.000
87	A	99	SER	0	0.021	0.011	14.932	-0.015	-0.015	0.000	0.000	0.000	0.000
88	A	100	GLU	-1	-0.833	-0.903	9.260	1.603	1.603	0.000	0.000	0.000	0.000
89	A	101	LYS	1	0.811	0.905	12.317	-0.455	-0.455	0.000	0.000	0.000	0.000
90	A	102	ASN	0	0.057	0.024	11.139	-0.187	-0.187	0.000	0.000	0.000	0.000
91	A	103	ASN	0	-0.003	-0.004	14.622	-0.151	-0.151	0.000	0.000	0.000	0.000
92	A	104	ALA	0	0.053	0.035	16.801	0.001	0.001	0.000	0.000	0.000	0.000
93	A	105	VAL	0	0.035	0.009	19.290	-0.034	-0.034	0.000	0.000	0.000	0.000
94	A	106	GLU	-1	-0.919	-0.973	21.435	0.347	0.347	0.000	0.000	0.000	0.000
95	A	107	ASP	-1	-0.852	-0.898	22.129	0.267	0.267	0.000	0.000	0.000	0.000
96	A	108	ARG	1	0.668	0.798	18.665	-0.397	-0.397	0.000	0.000	0.000	0.000
97	A	109	LYS	1	0.829	0.916	23.502	-0.251	-0.251	0.000	0.000	0.000	0.000
98	A	110	LEU	0	0.008	0.006	26.458	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	111	PHE	0	-0.001	-0.002	29.981	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	112	ILE	0	-0.007	-0.002	32.258	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	113	GLY	0	0.031	0.004	35.725	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	114	MET	0	-0.032	-0.010	39.326	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	115	ILE	0	0.037	0.027	37.898	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	116	SER	0	0.070	0.007	41.756	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	117	LYS	1	0.907	0.935	42.901	-0.069	-0.069	0.000	0.000	0.000	0.000
106	A	118	LYS	1	0.855	0.907	44.361	-0.047	-0.047	0.000	0.000	0.000	0.000
107	A	119	CYS	0	-0.056	0.006	39.678	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	120	THR	0	-0.008	-0.013	37.920	0.006	0.006	0.000	0.000	0.000	0.000
109	A	121	GLU	-1	-0.778	-0.892	31.446	0.121	0.121	0.000	0.000	0.000	0.000
110	A	122	ASN	0	0.005	-0.009	34.048	0.004	0.004	0.000	0.000	0.000	0.000
111	A	123	ASP	-1	-0.760	-0.884	35.205	0.065	0.065	0.000	0.000	0.000	0.000
112	A	124	ILE	0	0.005	0.002	33.114	0.000	0.000	0.000	0.000	0.000	0.000
113	A	125	ARG	1	0.867	0.912	26.963	-0.125	-0.125	0.000	0.000	0.000	0.000
114	A	126	VAL	0	0.024	0.006	31.724	0.001	0.001	0.000	0.000	0.000	0.000
115	A	127	MET	0	-0.054	-0.016	34.200	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	128	PHE	0	0.006	-0.006	30.648	0.000	0.000	0.000	0.000	0.000	0.000
117	A	129	SER	0	0.009	0.006	28.905	0.005	0.005	0.000	0.000	0.000	0.000
118	A	130	SER	0	-0.009	0.003	28.527	0.002	0.002	0.000	0.000	0.000	0.000
119	A	131	PHE	0	-0.029	-0.017	28.618	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	132	GLY	0	0.010	-0.016	24.701	0.012	0.012	0.000	0.000	0.000	0.000
121	A	133	GLN	0	-0.008	0.004	20.483	-0.013	-0.013	0.000	0.000	0.000	0.000
122	A	134	ILE	0	-0.001	-0.007	23.226	0.023	0.023	0.000	0.000	0.000	0.000
123	A	135	GLU	-1	-0.809	-0.886	19.621	0.341	0.341	0.000	0.000	0.000	0.000
124	A	136	GLU	-1	-0.911	-0.945	23.118	0.210	0.210	0.000	0.000	0.000	0.000
125	A	137	CYS	0	-0.031	-0.004	26.208	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	138	ARG	1	0.893	0.952	29.907	-0.136	-0.136	0.000	0.000	0.000	0.000
127	A	139	ILE	0	0.007	-0.005	32.564	0.001	0.001	0.000	0.000	0.000	0.000
128	A	140	LEU	0	-0.004	0.011	34.966	0.001	0.001	0.000	0.000	0.000	0.000
129	A	141	ARG	1	0.904	0.942	37.790	-0.091	-0.091	0.000	0.000	0.000	0.000
130	A	142	GLY	0	-0.030	-0.012	40.718	0.004	0.004	0.000	0.000	0.000	0.000
131	A	143	PRO	0	0.013	0.002	42.996	0.002	0.002	0.000	0.000	0.000	0.000
132	A	144	ASP	-1	-0.856	-0.921	44.823	0.068	0.068	0.000	0.000	0.000	0.000
133	A	145	GLY	0	-0.011	0.003	42.964	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	146	LEU	0	0.012	0.003	43.453	0.001	0.001	0.000	0.000	0.000	0.000
135	A	147	SER	0	0.024	0.020	41.682	0.006	0.006	0.000	0.000	0.000	0.000
136	A	148	ARG	1	0.943	0.951	40.985	-0.098	-0.098	0.000	0.000	0.000	0.000
137	A	149	GLY	0	-0.011	-0.004	42.356	0.000	0.000	0.000	0.000	0.000	0.000
138	A	150	CYS	0	-0.059	-0.020	38.058	0.001	0.001	0.000	0.000	0.000	0.000
139	A	151	ALA	0	0.004	-0.007	34.334	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	152	PHE	0	0.008	0.012	30.007	0.004	0.004	0.000	0.000	0.000	0.000
141	A	153	VAL	0	0.017	-0.003	28.220	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	154	THR	0	0.003	0.019	22.704	0.004	0.004	0.000	0.000	0.000	0.000
143	A	155	PHE	0	0.043	0.030	23.537	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	156	THR	0	0.071	0.021	18.096	0.020	0.020	0.000	0.000	0.000	0.000
145	A	157	THR	0	0.032	0.007	17.645	0.042	0.042	0.000	0.000	0.000	0.000
146	A	158	ARG	1	0.897	0.928	20.012	-0.271	-0.271	0.000	0.000	0.000	0.000
147	A	159	ALA	0	-0.008	-0.004	21.847	-0.023	-0.023	0.000	0.000	0.000	0.000
148	A	160	MET	0	-0.052	0.028	21.994	-0.021	-0.021	0.000	0.000	0.000	0.000
149	A	161	ALA	0	0.052	0.034	24.828	-0.016	-0.016	0.000	0.000	0.000	0.000
150	A	162	GLN	0	-0.019	-0.024	26.492	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	163	THR	0	-0.023	-0.022	27.134	-0.017	-0.017	0.000	0.000	0.000	0.000
152	A	164	ALA	0	0.017	0.015	29.299	-0.011	-0.011	0.000	0.000	0.000	0.000
153	A	165	ILE	0	-0.018	-0.006	30.402	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	166	LYS	1	0.892	0.946	32.646	-0.096	-0.096	0.000	0.000	0.000	0.000
155	A	167	ALA	0	0.002	0.008	34.001	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	168	MET	0	0.017	0.008	34.522	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	169	HIS	0	-0.007	0.007	36.553	0.000	0.000	0.000	0.000	0.000	0.000
158	A	170	GLN	0	-0.076	-0.050	38.126	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	171	ALA	0	0.021	0.031	40.006	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	172	GLN	0	0.004	-0.005	41.104	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	173	THR	0	-0.001	-0.003	43.812	0.005	0.005	0.000	0.000	0.000	0.000
162	A	174	MET	0	-0.002	0.035	41.600	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	175	GLU	-1	-0.784	-0.896	45.816	0.049	0.049	0.000	0.000	0.000	0.000
164	A	176	GLY	0	-0.013	-0.010	47.831	0.003	0.003	0.000	0.000	0.000	0.000
165	A	177	CYS	0	-0.108	-0.030	45.903	0.003	0.003	0.000	0.000	0.000	0.000
166	A	178	SER	0	0.038	0.015	48.318	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	179	SER	0	-0.041	-0.029	46.684	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	180	PRO	0	0.020	0.012	44.197	0.001	0.001	0.000	0.000	0.000	0.000
169	A	181	MET	0	0.007	0.009	38.427	0.005	0.005	0.000	0.000	0.000	0.000
170	A	182	VAL	0	-0.002	0.009	37.840	0.000	0.000	0.000	0.000	0.000	0.000
171	A	183	VAL	0	-0.011	-0.007	33.212	0.004	0.004	0.000	0.000	0.000	0.000
172	A	184	LYS	1	0.843	0.921	33.458	-0.140	-0.140	0.000	0.000	0.000	0.000
173	A	185	PHE	0	0.017	-0.008	26.011	0.003	0.003	0.000	0.000	0.000	0.000
174	A	186	ALA	0	-0.031	-0.022	29.354	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	187	ASP	-1	-0.840	-0.897	29.881	0.157	0.157	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:13:SER)