FMO DATABASE

FMODB ID: 1NKLZ

Calculation Name: 4ANN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ANN

Chain ID: A

ChEMBL ID:

UniProt ID: Q2G185

Base Structure: X-ray

Registration Date: 2023-09-23

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	176
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1928099.082277
FMO2-HF: Nuclear repulsion	1856964.71832
FMO2-HF: Total energy	-71134.363957
FMO2-MP2: Total energy	-71345.445197

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:30:LEU)

Summations of interaction energy for fragment #1(A:30: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.
-7.329	-2.364	6.246	-4.43	-6.781	-0.012

Interaction energy analysis for fragmet #1(A:30:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.052 / q_NPA : -0.036

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	32	MET	0	-0.066	-0.022	2.787	-1.051	1.288	0.030	-1.099	-1.270	0.001
4	A	33	ARG	1	0.861	0.930	3.407	-1.527	-0.849	0.014	-0.410	-0.282	-0.003
5	A	34	GLU	-1	-0.834	-0.884	6.220	0.229	0.229	0.000	0.000	0.000	0.000
6	A	35	ILE	0	-0.022	-0.008	9.183	-0.045	-0.045	0.000	0.000	0.000	0.000
7	A	36	PRO	0	0.039	0.013	12.565	0.049	0.049	0.000	0.000	0.000	0.000
8	A	37	LYS	1	0.814	0.922	15.464	0.071	0.071	0.000	0.000	0.000	0.000
9	A	38	SER	0	-0.039	-0.020	18.704	-0.004	-0.004	0.000	0.000	0.000	0.000
10	A	39	SER	0	-0.080	-0.047	16.535	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	40	ILE	0	0.005	0.008	16.569	-0.011	-0.011	0.000	0.000	0.000	0.000
12	A	41	LYS	1	0.899	0.943	20.390	0.114	0.114	0.000	0.000	0.000	0.000
13	A	42	PRO	0	0.039	0.013	23.824	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	43	GLU	-1	-0.832	-0.915	25.554	-0.095	-0.095	0.000	0.000	0.000	0.000
15	A	44	HIS	0	-0.013	-0.022	22.761	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	45	PHE	0	0.044	0.028	21.400	-0.015	-0.015	0.000	0.000	0.000	0.000
17	A	46	HIS	0	-0.070	-0.040	21.632	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	47	LEU	0	-0.006	-0.002	21.977	0.000	0.000	0.000	0.000	0.000	0.000
19	A	48	MET	0	0.007	0.009	17.185	-0.030	-0.030	0.000	0.000	0.000	0.000
20	A	49	TYR	0	0.053	0.031	17.252	-0.033	-0.033	0.000	0.000	0.000	0.000
21	A	50	LEU	0	-0.034	-0.009	18.771	-0.014	-0.014	0.000	0.000	0.000	0.000
22	A	51	LEU	0	-0.026	-0.019	13.185	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	52	GLU	-1	-0.838	-0.905	13.897	-0.308	-0.308	0.000	0.000	0.000	0.000
24	A	53	GLN	0	-0.063	-0.026	15.868	0.033	0.033	0.000	0.000	0.000	0.000
25	A	54	HIS	0	-0.031	-0.022	16.962	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	55	SER	0	0.008	-0.010	16.682	0.033	0.033	0.000	0.000	0.000	0.000
27	A	56	PRO	0	-0.013	0.004	16.612	-0.034	-0.034	0.000	0.000	0.000	0.000
28	A	57	TYR	0	-0.059	-0.052	16.339	0.018	0.018	0.000	0.000	0.000	0.000
29	A	58	PHE	0	-0.039	-0.029	11.598	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	59	ILE	0	0.009	0.023	7.674	0.059	0.059	0.000	0.000	0.000	0.000
31	A	60	ASP	-1	-0.864	-0.910	10.786	-0.368	-0.368	0.000	0.000	0.000	0.000
32	A	61	ALA	0	0.035	0.007	10.908	-0.129	-0.129	0.000	0.000	0.000	0.000
33	A	62	GLU	-1	-0.895	-0.949	11.941	-0.316	-0.316	0.000	0.000	0.000	0.000
34	A	63	LEU	0	-0.049	-0.026	12.239	-0.040	-0.040	0.000	0.000	0.000	0.000
35	A	64	THR	0	-0.048	-0.030	12.615	0.081	0.081	0.000	0.000	0.000	0.000
36	A	65	GLU	-1	-0.871	-0.937	14.661	-0.130	-0.130	0.000	0.000	0.000	0.000
37	A	66	LEU	0	-0.001	0.017	13.280	0.033	0.033	0.000	0.000	0.000	0.000
38	A	67	ARG	1	0.817	0.880	17.476	-0.036	-0.036	0.000	0.000	0.000	0.000
39	A	68	ASP	-1	-0.806	-0.901	18.022	-0.014	-0.014	0.000	0.000	0.000	0.000
40	A	69	SER	0	-0.056	-0.049	13.422	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	70	PHE	0	0.027	0.011	14.148	0.029	0.029	0.000	0.000	0.000	0.000
42	A	71	GLN	0	-0.032	-0.045	9.647	0.023	0.023	0.000	0.000	0.000	0.000
43	A	72	ILE	0	-0.012	0.012	8.562	0.097	0.097	0.000	0.000	0.000	0.000
44	A	73	HIS	0	-0.008	0.001	7.597	-0.087	-0.087	0.000	0.000	0.000	0.000
45	A	74	TYR	0	0.042	0.013	4.961	0.197	0.197	0.000	0.000	0.000	0.000
46	A	75	ASP	-1	-0.818	-0.886	8.363	-0.290	-0.290	0.000	0.000	0.000	0.000
47	A	76	ILE	0	-0.042	-0.026	4.361	-0.185	-0.035	-0.001	-0.017	-0.132	0.000
48	A	77	ASN	0	-0.015	-0.013	8.598	0.131	0.131	0.000	0.000	0.000	0.000
49	A	78	ASP	-1	-0.864	-0.949	11.516	-0.160	-0.160	0.000	0.000	0.000	0.000
50	A	79	ASN	0	-0.152	-0.080	13.863	0.070	0.070	0.000	0.000	0.000	0.000
51	A	80	HIS	0	-0.009	0.013	10.511	0.031	0.031	0.000	0.000	0.000	0.000
52	A	81	THR	0	-0.016	-0.005	10.199	-0.026	-0.026	0.000	0.000	0.000	0.000
53	A	82	PRO	0	0.036	0.013	6.365	-0.022	-0.022	0.000	0.000	0.000	0.000
54	A	83	PHE	0	0.022	0.009	8.363	0.099	0.099	0.000	0.000	0.000	0.000
55	A	84	ASP	-1	-0.792	-0.900	8.586	0.004	0.004	0.000	0.000	0.000	0.000
56	A	85	ASN	0	-0.013	-0.011	10.088	0.025	0.025	0.000	0.000	0.000	0.000
57	A	86	ILE	0	-0.001	0.004	12.474	0.025	0.025	0.000	0.000	0.000	0.000
58	A	87	LYS	1	0.779	0.904	12.167	0.038	0.038	0.000	0.000	0.000	0.000
59	A	88	SER	0	-0.041	-0.012	16.331	0.006	0.006	0.000	0.000	0.000	0.000
60	A	89	PHE	0	-0.014	0.008	16.127	0.006	0.006	0.000	0.000	0.000	0.000
61	A	90	THR	0	0.004	-0.018	20.124	0.004	0.004	0.000	0.000	0.000	0.000
62	A	91	LYS	1	0.897	0.935	23.123	0.042	0.042	0.000	0.000	0.000	0.000
63	A	92	ASN	0	0.039	0.031	24.453	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	93	GLU	-1	-0.763	-0.858	21.179	-0.102	-0.102	0.000	0.000	0.000	0.000
65	A	94	LYS	1	0.800	0.899	18.853	0.046	0.046	0.000	0.000	0.000	0.000
66	A	95	LEU	0	-0.013	-0.001	20.028	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	96	ARG	1	0.811	0.882	21.722	0.110	0.110	0.000	0.000	0.000	0.000
68	A	97	TYR	0	0.000	0.008	15.738	0.000	0.000	0.000	0.000	0.000	0.000
69	A	98	LEU	0	0.000	-0.005	16.791	-0.015	-0.015	0.000	0.000	0.000	0.000
70	A	99	LEU	0	-0.017	0.000	19.021	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	100	ASN	0	-0.038	-0.028	19.409	0.005	0.005	0.000	0.000	0.000	0.000
72	A	101	ILE	0	-0.012	0.002	14.948	-0.015	-0.015	0.000	0.000	0.000	0.000
73	A	102	LYS	1	0.887	0.954	17.446	0.095	0.095	0.000	0.000	0.000	0.000
74	A	103	ASN	0	0.019	0.009	19.103	0.017	0.017	0.000	0.000	0.000	0.000
75	A	104	LEU	0	0.006	-0.009	13.262	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	105	GLU	-1	-0.918	-0.969	17.560	-0.153	-0.153	0.000	0.000	0.000	0.000
77	A	106	GLU	-1	-0.755	-0.823	20.395	-0.156	-0.156	0.000	0.000	0.000	0.000
78	A	107	VAL	0	0.002	0.007	15.932	0.008	0.008	0.000	0.000	0.000	0.000
79	A	108	ASN	0	-0.020	-0.006	19.265	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	109	ARG	1	0.735	0.858	21.466	0.177	0.177	0.000	0.000	0.000	0.000
81	A	110	THR	0	-0.048	-0.038	20.569	0.002	0.002	0.000	0.000	0.000	0.000
82	A	111	ARG	1	0.877	0.923	21.546	0.187	0.187	0.000	0.000	0.000	0.000
83	A	112	TYR	0	-0.046	-0.027	16.364	0.009	0.009	0.000	0.000	0.000	0.000
84	A	113	THR	0	-0.050	-0.031	15.366	0.018	0.018	0.000	0.000	0.000	0.000
85	A	114	PHE	0	0.044	0.010	12.039	-0.046	-0.046	0.000	0.000	0.000	0.000
86	A	115	VAL	0	0.014	0.015	8.583	0.058	0.058	0.000	0.000	0.000	0.000
87	A	116	LEU	0	0.001	0.013	10.160	-0.040	-0.040	0.000	0.000	0.000	0.000
88	A	117	ALA	0	0.074	0.017	6.974	0.062	0.062	0.000	0.000	0.000	0.000
89	A	118	PRO	0	0.021	0.001	7.479	-0.090	-0.090	0.000	0.000	0.000	0.000
90	A	119	ASP	-1	-0.833	-0.924	2.223	-2.138	-0.686	2.349	-1.451	-2.350	-0.017
91	A	120	GLU	-1	-0.795	-0.856	3.563	-2.291	-1.673	0.018	-0.277	-0.359	-0.002
92	A	121	LEU	0	-0.044	-0.002	5.893	-0.018	-0.018	0.000	0.000	0.000	0.000
93	A	122	PHE	0	0.008	-0.002	4.398	-0.100	0.020	-0.001	-0.004	-0.114	0.000
94	A	123	PHE	0	-0.008	-0.016	10.003	0.053	0.053	0.000	0.000	0.000	0.000
95	A	124	THR	0	0.019	-0.006	13.615	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	125	ARG	1	0.891	0.927	16.217	0.175	0.175	0.000	0.000	0.000	0.000
97	A	126	ASP	-1	-0.859	-0.896	18.611	-0.152	-0.152	0.000	0.000	0.000	0.000
98	A	127	GLY	0	0.009	0.002	17.513	0.017	0.017	0.000	0.000	0.000	0.000
99	A	128	LEU	0	-0.016	0.010	18.373	0.005	0.005	0.000	0.000	0.000	0.000
100	A	129	PRO	0	-0.041	-0.004	14.706	-0.021	-0.021	0.000	0.000	0.000	0.000
101	A	130	ILE	0	-0.026	-0.009	11.120	0.017	0.017	0.000	0.000	0.000	0.000
102	A	131	ALA	0	0.021	0.007	9.934	-0.028	-0.028	0.000	0.000	0.000	0.000
103	A	132	LYS	1	0.806	0.905	1.977	0.369	-0.023	3.837	-1.172	-2.274	0.009
104	A	133	THR	0	-0.072	-0.065	5.534	-0.132	-0.132	0.000	0.000	0.000	0.000
105	A	134	ARG	1	0.814	0.897	8.086	0.718	0.718	0.000	0.000	0.000	0.000
106	A	135	GLY	0	-0.007	-0.002	11.845	-0.040	-0.040	0.000	0.000	0.000	0.000
107	A	136	LEU	0	-0.045	-0.024	14.364	0.025	0.025	0.000	0.000	0.000	0.000
108	A	137	GLN	0	0.066	0.030	18.186	0.020	0.020	0.000	0.000	0.000	0.000
109	A	138	ASN	0	-0.078	-0.054	20.995	0.008	0.008	0.000	0.000	0.000	0.000
110	A	139	VAL	0	-0.037	-0.013	19.396	0.017	0.017	0.000	0.000	0.000	0.000
111	A	140	VAL	0	0.009	-0.003	14.665	0.007	0.007	0.000	0.000	0.000	0.000
112	A	141	ASP	-1	-0.811	-0.887	13.493	-0.266	-0.266	0.000	0.000	0.000	0.000
113	A	142	PRO	0	0.006	0.009	11.134	-0.059	-0.059	0.000	0.000	0.000	0.000
114	A	143	LEU	0	0.016	0.016	13.572	0.012	0.012	0.000	0.000	0.000	0.000
115	A	144	PRO	0	-0.012	0.006	15.792	-0.017	-0.017	0.000	0.000	0.000	0.000
116	A	145	VAL	0	0.018	0.012	15.019	0.020	0.020	0.000	0.000	0.000	0.000
117	A	146	SER	0	0.000	-0.006	18.002	0.004	0.004	0.000	0.000	0.000	0.000
118	A	147	GLU	-1	-0.897	-0.954	20.169	-0.106	-0.106	0.000	0.000	0.000	0.000
119	A	148	ALA	0	0.030	0.010	21.600	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	149	GLU	-1	-0.797	-0.866	15.638	-0.138	-0.138	0.000	0.000	0.000	0.000
121	A	150	PHE	0	0.007	-0.003	15.847	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	151	LEU	0	0.011	0.006	17.566	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	152	THR	0	-0.015	-0.017	17.992	0.008	0.008	0.000	0.000	0.000	0.000
124	A	153	ARG	1	0.822	0.890	10.746	0.192	0.192	0.000	0.000	0.000	0.000
125	A	154	TYR	0	-0.009	-0.027	15.236	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	155	LYS	1	0.787	0.883	17.268	0.080	0.080	0.000	0.000	0.000	0.000
127	A	156	ALA	0	0.031	0.023	15.241	0.008	0.008	0.000	0.000	0.000	0.000
128	A	157	LEU	0	0.024	0.013	10.966	0.013	0.013	0.000	0.000	0.000	0.000
129	A	158	VAL	0	0.009	0.001	14.976	0.009	0.009	0.000	0.000	0.000	0.000
130	A	159	ILE	0	-0.028	-0.014	18.577	0.010	0.010	0.000	0.000	0.000	0.000
131	A	160	CYS	0	-0.045	-0.014	14.130	0.012	0.012	0.000	0.000	0.000	0.000
132	A	161	ALA	0	0.033	0.019	15.944	0.009	0.009	0.000	0.000	0.000	0.000
133	A	162	PHE	0	-0.028	-0.023	16.747	0.009	0.009	0.000	0.000	0.000	0.000
134	A	163	ASN	0	-0.100	-0.055	19.164	0.015	0.015	0.000	0.000	0.000	0.000
135	A	164	GLU	-1	-0.838	-0.930	16.192	0.011	0.011	0.000	0.000	0.000	0.000
136	A	165	LYS	1	0.853	0.922	15.499	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	166	GLN	0	-0.068	-0.027	17.313	0.014	0.014	0.000	0.000	0.000	0.000
138	A	167	SER	0	-0.029	-0.007	12.835	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	168	PHE	0	0.054	-0.006	10.446	-0.014	-0.014	0.000	0.000	0.000	0.000
140	A	169	ASP	-1	-0.810	-0.910	9.964	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	170	ALA	0	-0.004	-0.005	13.088	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	171	LEU	0	-0.071	-0.029	16.168	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	172	VAL	0	-0.029	-0.016	13.947	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	173	GLU	-1	-0.978	-0.982	14.146	-0.021	-0.021	0.000	0.000	0.000	0.000
145	A	174	GLY	0	-0.005	0.011	17.870	0.008	0.008	0.000	0.000	0.000	0.000
146	A	175	ASN	0	-0.052	-0.038	21.122	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	176	LEU	0	0.067	0.030	20.388	0.005	0.005	0.000	0.000	0.000	0.000
148	A	177	GLU	-1	-0.903	-0.962	23.541	-0.042	-0.042	0.000	0.000	0.000	0.000
149	A	178	LEU	0	-0.098	-0.041	26.776	0.004	0.004	0.000	0.000	0.000	0.000
150	A	179	HIS	0	0.001	0.008	22.968	0.006	0.006	0.000	0.000	0.000	0.000
151	A	180	LYS	1	0.802	0.889	25.684	0.015	0.015	0.000	0.000	0.000	0.000
152	A	181	GLY	0	0.064	0.030	25.628	0.003	0.003	0.000	0.000	0.000	0.000
153	A	182	THR	0	-0.044	-0.012	25.624	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	183	PRO	0	0.053	0.005	27.715	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	184	PHE	0	0.010	0.018	22.570	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	185	GLU	-1	-0.700	-0.839	22.588	-0.028	-0.028	0.000	0.000	0.000	0.000
157	A	186	THR	0	-0.015	-0.007	24.848	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	187	LYS	1	0.815	0.886	27.680	0.034	0.034	0.000	0.000	0.000	0.000
159	A	188	VAL	0	-0.005	0.012	21.572	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	189	ILE	0	-0.011	-0.010	23.123	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	190	GLU	-1	-0.783	-0.875	25.043	-0.040	-0.040	0.000	0.000	0.000	0.000
162	A	191	ALA	0	-0.016	0.011	25.622	0.000	0.000	0.000	0.000	0.000	0.000
163	A	192	ALA	0	0.021	0.010	26.506	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	193	THR	0	0.024	0.007	26.951	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	194	LEU	0	0.076	0.042	21.476	0.003	0.003	0.000	0.000	0.000	0.000
166	A	195	ASP	-1	-0.866	-0.923	24.870	-0.096	-0.096	0.000	0.000	0.000	0.000
167	A	196	LEU	0	-0.051	-0.018	27.869	0.003	0.003	0.000	0.000	0.000	0.000
168	A	197	LEU	0	-0.006	0.001	21.147	0.004	0.004	0.000	0.000	0.000	0.000
169	A	198	THR	0	0.000	-0.012	25.140	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	199	ALA	0	0.046	0.022	26.003	0.002	0.002	0.000	0.000	0.000	0.000
171	A	200	PHE	0	0.001	0.009	26.065	0.004	0.004	0.000	0.000	0.000	0.000
172	A	201	LEU	0	-0.006	-0.012	21.730	0.004	0.004	0.000	0.000	0.000	0.000
173	A	202	ASP	-1	-0.861	-0.947	26.151	-0.081	-0.081	0.000	0.000	0.000	0.000
174	A	203	GLU	-1	-0.973	-0.995	28.959	-0.048	-0.048	0.000	0.000	0.000	0.000
175	A	204	GLN	0	-0.090	-0.030	26.616	0.008	0.008	0.000	0.000	0.000	0.000
176	A	205	TYR	0	-0.105	-0.035	26.050	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:30:LEU)