FMO DATABASE

FMODB ID: GNM41

Calculation Name: 2C24-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2C24

Chain ID: A

ChEMBL ID:

UniProt ID: P71140

Base Structure: X-ray

Registration Date: 2023-06-21

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	175
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1887546.605898
FMO2-HF: Nuclear repulsion	1818767.153172
FMO2-HF: Total energy	-68779.452726
FMO2-MP2: Total energy	-68983.049071

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:LEU)

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

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.
-28.536	-14.821	6.93	-7.806	-12.839	-0.05

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

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 : -0.025

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	ASP	-1	-0.806	-0.899	3.761	-4.235	-2.744	-0.007	-0.687	-0.796	0.003
4	A	16	VAL	0	-0.102	-0.051	5.781	0.693	0.693	0.000	0.000	0.000	0.000
5	A	17	GLN	0	-0.089	-0.059	8.107	-0.060	-0.060	0.000	0.000	0.000	0.000
6	A	18	ILE	0	-0.026	-0.018	11.642	0.085	0.085	0.000	0.000	0.000	0.000
7	A	19	PHE	0	-0.012	-0.014	14.371	0.070	0.070	0.000	0.000	0.000	0.000
8	A	20	LYS	1	0.950	0.980	15.973	0.110	0.110	0.000	0.000	0.000	0.000
9	A	21	ASP	-1	-0.868	-0.946	17.906	-0.120	-0.120	0.000	0.000	0.000	0.000
10	A	22	SER	0	-0.038	-0.014	20.956	0.024	0.024	0.000	0.000	0.000	0.000
11	A	23	PRO	0	-0.010	-0.022	21.763	-0.019	-0.019	0.000	0.000	0.000	0.000
12	A	24	VAL	0	0.045	0.047	18.751	0.008	0.008	0.000	0.000	0.000	0.000
13	A	25	VAL	0	0.003	0.016	20.897	0.010	0.010	0.000	0.000	0.000	0.000
14	A	26	GLY	0	0.029	0.019	20.912	-0.025	-0.025	0.000	0.000	0.000	0.000
15	A	27	TRP	0	0.010	0.017	23.115	0.012	0.012	0.000	0.000	0.000	0.000
16	A	28	SER	0	-0.007	0.011	25.690	-0.024	-0.024	0.000	0.000	0.000	0.000
17	A	29	GLY	0	0.056	0.029	27.782	0.011	0.011	0.000	0.000	0.000	0.000
18	A	30	SER	0	-0.033	-0.030	31.055	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	31	GLY	0	-0.059	-0.006	33.790	0.006	0.006	0.000	0.000	0.000	0.000
20	A	32	MET	0	-0.051	-0.043	37.037	0.007	0.007	0.000	0.000	0.000	0.000
21	A	33	GLY	0	0.018	0.024	36.485	0.004	0.004	0.000	0.000	0.000	0.000
22	A	34	GLU	-1	-0.825	-0.928	35.752	-0.104	-0.104	0.000	0.000	0.000	0.000
23	A	35	LEU	0	-0.044	-0.006	28.672	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	36	GLU	-1	-0.846	-0.921	32.224	-0.109	-0.109	0.000	0.000	0.000	0.000
25	A	37	THR	0	-0.051	-0.027	29.689	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	38	ILE	0	-0.010	-0.012	30.114	0.009	0.009	0.000	0.000	0.000	0.000
27	A	39	GLY	0	-0.030	-0.016	29.983	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	40	ASP	-1	-0.915	-0.949	29.564	-0.080	-0.080	0.000	0.000	0.000	0.000
29	A	41	THR	0	-0.014	-0.024	24.282	-0.015	-0.015	0.000	0.000	0.000	0.000
30	A	42	LEU	0	0.018	-0.003	23.744	0.007	0.007	0.000	0.000	0.000	0.000
31	A	43	PRO	0	-0.018	0.006	26.449	0.005	0.005	0.000	0.000	0.000	0.000
32	A	44	VAL	0	0.004	0.003	24.460	-0.015	-0.015	0.000	0.000	0.000	0.000
33	A	45	ASP	-1	-0.823	-0.914	26.968	-0.114	-0.114	0.000	0.000	0.000	0.000
34	A	46	THR	0	0.016	-0.005	27.846	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	47	THR	0	-0.082	-0.031	29.969	0.005	0.005	0.000	0.000	0.000	0.000
36	A	48	VAL	0	-0.023	-0.004	28.072	0.000	0.000	0.000	0.000	0.000	0.000
37	A	49	THR	0	-0.052	-0.004	26.742	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	50	TYR	0	-0.012	-0.012	20.563	0.014	0.014	0.000	0.000	0.000	0.000
39	A	51	ASN	0	0.006	0.003	19.510	0.017	0.017	0.000	0.000	0.000	0.000
40	A	52	GLY	0	-0.027	-0.004	22.266	0.006	0.006	0.000	0.000	0.000	0.000
41	A	53	LEU	0	-0.018	-0.007	19.658	0.019	0.019	0.000	0.000	0.000	0.000
42	A	54	PRO	0	0.008	-0.003	23.670	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	55	THR	0	0.003	-0.006	23.290	-0.019	-0.019	0.000	0.000	0.000	0.000
44	A	56	LEU	0	-0.013	0.012	20.845	0.021	0.021	0.000	0.000	0.000	0.000
45	A	57	ARG	1	0.851	0.924	24.182	0.111	0.111	0.000	0.000	0.000	0.000
46	A	58	LEU	0	0.006	0.024	25.019	0.008	0.008	0.000	0.000	0.000	0.000
47	A	59	ASN	0	0.011	-0.006	27.521	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	60	VAL	0	-0.013	0.035	31.314	0.008	0.008	0.000	0.000	0.000	0.000
49	A	61	GLN	0	-0.025	-0.030	33.543	0.004	0.004	0.000	0.000	0.000	0.000
50	A	62	THR	0	-0.057	-0.040	37.048	0.005	0.005	0.000	0.000	0.000	0.000
51	A	63	THR	0	0.022	0.011	37.866	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	64	VAL	0	0.052	0.041	38.370	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	65	GLN	0	-0.054	-0.019	39.288	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	66	SER	0	-0.019	-0.053	40.306	0.003	0.003	0.000	0.000	0.000	0.000
55	A	67	GLY	0	0.004	0.030	37.474	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	68	TRP	0	-0.018	-0.009	31.111	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	69	TRP	0	0.067	0.022	26.580	0.006	0.006	0.000	0.000	0.000	0.000
58	A	70	ILE	0	-0.021	-0.017	24.878	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	71	SER	0	-0.008	-0.015	24.347	0.006	0.006	0.000	0.000	0.000	0.000
60	A	72	LEU	0	-0.011	-0.005	21.718	-0.020	-0.020	0.000	0.000	0.000	0.000
61	A	73	LEU	0	0.018	0.008	18.653	0.020	0.020	0.000	0.000	0.000	0.000
62	A	74	THR	0	-0.046	-0.050	17.711	-0.025	-0.025	0.000	0.000	0.000	0.000
63	A	75	LEU	0	0.029	0.022	10.820	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	76	ARG	1	0.909	0.942	9.435	0.187	0.187	0.000	0.000	0.000	0.000
65	A	77	GLY	0	0.026	0.014	15.463	0.036	0.036	0.000	0.000	0.000	0.000
66	A	78	TRP	0	-0.008	-0.012	18.552	0.012	0.012	0.000	0.000	0.000	0.000
67	A	79	ASN	0	-0.064	-0.016	16.333	0.006	0.006	0.000	0.000	0.000	0.000
68	A	80	THR	0	-0.035	-0.003	14.762	-0.025	-0.025	0.000	0.000	0.000	0.000
69	A	81	HIS	0	-0.006	-0.015	7.141	0.130	0.130	0.000	0.000	0.000	0.000
70	A	82	ASP	-1	-0.818	-0.882	7.918	-0.204	-0.204	0.000	0.000	0.000	0.000
71	A	83	LEU	0	-0.019	-0.017	6.003	-0.063	-0.063	0.000	0.000	0.000	0.000
72	A	84	SER	0	-0.041	-0.051	6.468	-0.170	-0.170	0.000	0.000	0.000	0.000
73	A	85	GLN	0	-0.027	-0.023	2.339	-1.310	0.107	1.286	-0.791	-1.912	-0.003
74	A	86	TYR	0	-0.030	-0.026	3.106	-3.784	-0.091	0.942	-1.359	-3.276	-0.012
75	A	87	VAL	0	-0.021	-0.007	4.165	-0.112	-0.057	0.001	-0.008	-0.048	0.000
76	A	88	GLU	-1	-0.996	-0.998	6.313	-0.815	-0.815	0.000	0.000	0.000	0.000
77	A	89	ASN	0	-0.055	-0.063	6.094	0.442	0.442	0.000	0.000	0.000	0.000
78	A	90	GLY	0	0.045	0.041	5.989	-0.154	-0.154	0.000	0.000	0.000	0.000
79	A	91	TYR	0	-0.055	-0.042	6.472	0.560	0.560	0.000	0.000	0.000	0.000
80	A	92	LEU	0	-0.001	-0.001	9.345	-0.122	-0.122	0.000	0.000	0.000	0.000
81	A	93	GLU	-1	-0.856	-0.898	9.959	-1.313	-1.313	0.000	0.000	0.000	0.000
82	A	94	PHE	0	-0.001	-0.008	13.262	0.034	0.034	0.000	0.000	0.000	0.000
83	A	95	ASP	-1	-0.861	-0.918	16.512	-0.442	-0.442	0.000	0.000	0.000	0.000
84	A	96	ILE	0	-0.030	-0.038	19.817	0.019	0.019	0.000	0.000	0.000	0.000
85	A	97	LYS	1	0.933	0.982	23.029	0.182	0.182	0.000	0.000	0.000	0.000
86	A	98	GLY	0	0.066	0.030	26.789	0.001	0.001	0.000	0.000	0.000	0.000
87	A	99	LYS	1	0.867	0.931	29.788	0.128	0.128	0.000	0.000	0.000	0.000
88	A	100	GLU	-1	-1.020	-1.017	33.229	-0.119	-0.119	0.000	0.000	0.000	0.000
89	A	101	GLY	0	-0.027	-0.010	31.332	0.001	0.001	0.000	0.000	0.000	0.000
90	A	102	GLY	0	-0.056	-0.033	30.792	0.008	0.008	0.000	0.000	0.000	0.000
91	A	103	GLU	-1	-0.789	-0.910	28.994	-0.182	-0.182	0.000	0.000	0.000	0.000
92	A	104	ASP	-1	-0.790	-0.900	27.307	-0.246	-0.246	0.000	0.000	0.000	0.000
93	A	105	PHE	0	-0.077	-0.047	23.005	0.016	0.016	0.000	0.000	0.000	0.000
94	A	106	VAL	0	-0.022	-0.005	23.482	-0.018	-0.018	0.000	0.000	0.000	0.000
95	A	107	ILE	0	0.018	0.000	18.737	0.006	0.006	0.000	0.000	0.000	0.000
96	A	108	GLY	0	0.016	-0.003	17.594	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	109	PHE	0	-0.004	0.010	12.730	-0.018	-0.018	0.000	0.000	0.000	0.000
98	A	110	ARG	1	0.867	0.923	16.678	0.199	0.199	0.000	0.000	0.000	0.000
99	A	111	ASP	-1	-0.744	-0.804	16.022	-0.209	-0.209	0.000	0.000	0.000	0.000
100	A	112	LYS	1	0.908	0.920	17.313	0.092	0.092	0.000	0.000	0.000	0.000
101	A	113	VAL	0	0.031	0.022	18.084	0.009	0.009	0.000	0.000	0.000	0.000
102	A	114	TYR	0	0.029	0.012	20.656	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	115	GLU	-1	-0.922	-0.960	22.011	-0.024	-0.024	0.000	0.000	0.000	0.000
104	A	116	ARG	1	0.734	0.825	18.907	0.151	0.151	0.000	0.000	0.000	0.000
105	A	117	VAL	0	-0.002	-0.022	24.710	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	118	TYR	0	-0.053	-0.023	23.552	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	119	GLY	0	0.048	0.014	25.385	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	120	LEU	0	-0.006	0.021	23.804	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	121	GLU	-1	-0.969	-0.982	21.502	-0.123	-0.123	0.000	0.000	0.000	0.000
110	A	122	ILE	0	-0.042	-0.010	20.139	0.005	0.005	0.000	0.000	0.000	0.000
111	A	123	ASP	-1	-0.761	-0.864	19.561	-0.223	-0.223	0.000	0.000	0.000	0.000
112	A	124	VAL	0	-0.071	-0.029	15.837	0.012	0.012	0.000	0.000	0.000	0.000
113	A	125	THR	0	-0.024	-0.024	18.464	-0.026	-0.026	0.000	0.000	0.000	0.000
114	A	126	THR	0	0.032	0.018	19.395	0.019	0.019	0.000	0.000	0.000	0.000
115	A	127	VAL	0	-0.006	0.002	22.001	0.012	0.012	0.000	0.000	0.000	0.000
116	A	128	ILE	0	0.023	0.007	21.545	-0.023	-0.023	0.000	0.000	0.000	0.000
117	A	129	SER	0	-0.001	-0.025	23.356	-0.020	-0.020	0.000	0.000	0.000	0.000
118	A	130	ASN	0	-0.072	-0.030	22.879	0.022	0.022	0.000	0.000	0.000	0.000
119	A	131	TYR	0	-0.121	-0.095	17.575	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	132	VAL	0	-0.010	0.003	21.402	-0.019	-0.019	0.000	0.000	0.000	0.000
121	A	133	THR	0	-0.016	0.001	23.713	0.019	0.019	0.000	0.000	0.000	0.000
122	A	134	VAL	0	0.014	0.022	25.488	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	135	THR	0	0.054	0.040	27.656	0.018	0.018	0.000	0.000	0.000	0.000
124	A	136	THR	0	-0.005	-0.007	29.110	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	137	ASP	-1	-0.970	-0.975	28.613	-0.171	-0.171	0.000	0.000	0.000	0.000
126	A	138	TRP	0	-0.035	-0.032	22.891	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	139	GLN	0	-0.017	-0.003	23.041	-0.013	-0.013	0.000	0.000	0.000	0.000
128	A	140	HIS	0	-0.007	0.006	14.046	0.061	0.061	0.000	0.000	0.000	0.000
129	A	141	VAL	0	-0.020	-0.004	17.915	0.003	0.003	0.000	0.000	0.000	0.000
130	A	142	LYS	1	0.911	0.958	11.267	1.069	1.069	0.000	0.000	0.000	0.000
131	A	143	ILE	0	-0.015	-0.002	14.281	0.058	0.058	0.000	0.000	0.000	0.000
132	A	144	PRO	0	0.025	0.024	11.473	-0.113	-0.113	0.000	0.000	0.000	0.000
133	A	145	LEU	0	0.047	0.016	7.280	0.138	0.138	0.000	0.000	0.000	0.000
134	A	146	ARG	1	0.852	0.934	10.908	0.847	0.847	0.000	0.000	0.000	0.000
135	A	147	ASP	-1	-0.834	-0.891	12.540	-0.466	-0.466	0.000	0.000	0.000	0.000
136	A	148	LEU	0	-0.032	-0.014	14.602	0.058	0.058	0.000	0.000	0.000	0.000
137	A	149	MET	0	-0.039	-0.019	10.381	0.048	0.048	0.000	0.000	0.000	0.000
138	A	150	LYS	1	0.940	0.968	12.485	0.504	0.504	0.000	0.000	0.000	0.000
139	A	151	ILE	0	0.013	0.024	15.596	0.039	0.039	0.000	0.000	0.000	0.000
140	A	152	ASN	0	-0.044	-0.007	18.885	0.002	0.002	0.000	0.000	0.000	0.000
141	A	153	ASN	0	0.012	-0.019	20.237	0.037	0.037	0.000	0.000	0.000	0.000
142	A	154	GLY	0	0.004	0.011	20.457	0.017	0.017	0.000	0.000	0.000	0.000
143	A	155	PHE	0	-0.057	-0.031	13.141	0.010	0.010	0.000	0.000	0.000	0.000
144	A	156	ASP	-1	-0.787	-0.879	14.093	-0.183	-0.183	0.000	0.000	0.000	0.000
145	A	157	PRO	0	-0.028	-0.028	10.211	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	158	SER	0	-0.064	-0.042	10.006	-0.047	-0.047	0.000	0.000	0.000	0.000
147	A	159	SER	0	-0.008	-0.010	11.253	0.072	0.072	0.000	0.000	0.000	0.000
148	A	160	VAL	0	0.026	0.011	11.628	0.012	0.012	0.000	0.000	0.000	0.000
149	A	161	THR	0	-0.013	-0.004	13.669	0.006	0.006	0.000	0.000	0.000	0.000
150	A	162	CYS	0	-0.064	-0.030	16.243	0.010	0.010	0.000	0.000	0.000	0.000
151	A	163	LEU	0	0.051	0.043	15.684	-0.031	-0.031	0.000	0.000	0.000	0.000
152	A	164	VAL	0	-0.026	-0.022	17.126	0.043	0.043	0.000	0.000	0.000	0.000
153	A	165	PHE	0	0.034	0.016	19.848	-0.021	-0.021	0.000	0.000	0.000	0.000
154	A	166	SER	0	-0.005	-0.020	23.327	0.018	0.018	0.000	0.000	0.000	0.000
155	A	167	LYS	1	0.951	0.996	26.564	0.122	0.122	0.000	0.000	0.000	0.000
156	A	168	ARG	1	0.956	1.005	28.488	0.173	0.173	0.000	0.000	0.000	0.000
157	A	169	TYR	0	-0.020	-0.029	30.340	0.014	0.014	0.000	0.000	0.000	0.000
158	A	170	ALA	0	-0.063	-0.043	33.687	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	171	ASP	-1	-0.896	-0.936	35.801	-0.119	-0.119	0.000	0.000	0.000	0.000
160	A	172	PRO	0	-0.020	-0.013	34.880	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	173	PHE	0	0.020	0.009	28.344	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	174	THR	0	-0.047	-0.049	31.004	0.008	0.008	0.000	0.000	0.000	0.000
163	A	175	VAL	0	-0.003	0.009	25.832	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	176	TRP	0	-0.079	-0.047	25.959	0.011	0.011	0.000	0.000	0.000	0.000
165	A	177	PHE	0	0.025	0.007	19.975	-0.014	-0.014	0.000	0.000	0.000	0.000
166	A	178	SER	0	0.004	-0.028	20.272	0.029	0.029	0.000	0.000	0.000	0.000
167	A	179	ASP	-1	-0.797	-0.891	14.784	-0.619	-0.619	0.000	0.000	0.000	0.000
168	A	180	ILE	0	-0.011	0.006	14.596	-0.075	-0.075	0.000	0.000	0.000	0.000
169	A	181	LYS	1	0.921	0.974	10.018	0.951	0.951	0.000	0.000	0.000	0.000
170	A	182	ILE	0	-0.028	-0.004	6.538	0.030	0.030	0.000	0.000	0.000	0.000
171	A	183	THR	0	0.001	-0.041	5.616	-0.216	-0.216	0.000	0.000	0.000	0.000
172	A	184	SER	0	0.046	-0.014	2.239	-0.308	0.789	1.882	-1.038	-1.941	0.002
173	A	185	GLU	-1	-0.966	-0.956	3.063	-6.564	-5.144	0.150	-0.845	-0.726	-0.008
174	A	186	ASP	-1	-0.866	-0.896	2.797	-1.973	-1.193	0.162	-0.209	-0.734	-0.001
175	A	187	ASN	0	-0.036	-0.027	2.262	-10.719	-6.957	2.514	-2.869	-3.406	-0.031

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