FMO DATABASE

FMODB ID: 43ZVN

Calculation Name: 2W1T-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2W1T

Chain ID: A

ChEMBL ID:

UniProt ID: P37554

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:

Apendix: None

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	175
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1708651.961319
FMO2-HF: Nuclear repulsion	1640386.371616
FMO2-HF: Total energy	-68265.589703
FMO2-MP2: Total energy	-68463.58018

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:3:ALA)

Summations of interaction energy for fragment #1(A:3: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.
-0.368	1.681	0.009	-0.992	-1.064	0.003

Interaction energy analysis for fragmet #1(A:3:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.028 / q_NPA : 0.002

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	5	GLY	0	0.029	0.021	3.185	-1.546	0.386	0.010	-0.984	-0.957	0.003
4	A	6	ILE	0	-0.055	-0.025	5.214	0.156	0.273	-0.001	-0.008	-0.107	0.000
5	A	7	VAL	0	0.028	0.020	7.687	0.209	0.209	0.000	0.000	0.000	0.000
6	A	8	ARG	1	0.860	0.939	9.432	-0.290	-0.290	0.000	0.000	0.000	0.000
7	A	9	ARG	1	0.937	0.963	12.416	-0.072	-0.072	0.000	0.000	0.000	0.000
8	A	10	ILE	0	0.035	0.038	15.402	0.019	0.019	0.000	0.000	0.000	0.000
9	A	11	ASP	-1	-0.829	-0.899	17.413	0.147	0.147	0.000	0.000	0.000	0.000
10	A	12	ASP	-1	-0.810	-0.890	21.063	0.113	0.113	0.000	0.000	0.000	0.000
11	A	13	LEU	0	-0.044	-0.042	24.162	0.007	0.007	0.000	0.000	0.000	0.000
12	A	14	GLY	0	-0.009	0.010	20.979	0.005	0.005	0.000	0.000	0.000	0.000
13	A	15	ARG	1	0.776	0.865	19.811	-0.121	-0.121	0.000	0.000	0.000	0.000
14	A	16	VAL	0	0.053	0.007	13.345	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	17	VAL	0	-0.035	-0.012	15.045	0.021	0.021	0.000	0.000	0.000	0.000
16	A	18	ILE	0	0.071	0.035	12.202	0.037	0.037	0.000	0.000	0.000	0.000
17	A	19	PRO	0	-0.028	-0.006	9.799	-0.084	-0.084	0.000	0.000	0.000	0.000
18	A	20	LYS	1	0.956	0.978	13.040	-0.145	-0.145	0.000	0.000	0.000	0.000
19	A	21	GLU	-1	-0.804	-0.932	11.185	0.313	0.313	0.000	0.000	0.000	0.000
20	A	22	ILE	0	0.037	0.017	7.686	0.028	0.028	0.000	0.000	0.000	0.000
21	A	23	ARG	1	0.944	0.965	11.623	-0.358	-0.358	0.000	0.000	0.000	0.000
22	A	24	ARG	1	0.840	0.935	14.748	-0.345	-0.345	0.000	0.000	0.000	0.000
23	A	25	THR	0	0.018	0.006	9.985	-0.037	-0.037	0.000	0.000	0.000	0.000
24	A	26	LEU	0	-0.010	0.002	10.471	0.021	0.021	0.000	0.000	0.000	0.000
25	A	27	ARG	1	0.773	0.867	14.232	-0.269	-0.269	0.000	0.000	0.000	0.000
26	A	28	ILE	0	-0.003	0.020	14.305	-0.014	-0.014	0.000	0.000	0.000	0.000
27	A	29	ARG	1	0.739	0.832	18.363	-0.226	-0.226	0.000	0.000	0.000	0.000
28	A	30	GLU	-1	-0.975	-0.995	21.578	0.184	0.184	0.000	0.000	0.000	0.000
29	A	31	GLY	0	0.028	0.012	23.568	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	32	ASP	-1	-0.761	-0.871	21.074	0.261	0.261	0.000	0.000	0.000	0.000
31	A	33	PRO	0	-0.006	0.016	21.618	0.021	0.021	0.000	0.000	0.000	0.000
32	A	34	LEU	0	-0.032	-0.027	16.154	0.034	0.034	0.000	0.000	0.000	0.000
33	A	35	GLU	-1	-0.835	-0.911	18.457	0.238	0.238	0.000	0.000	0.000	0.000
34	A	36	ILE	0	-0.028	-0.028	16.804	0.061	0.061	0.000	0.000	0.000	0.000
35	A	37	PHE	0	-0.018	-0.004	15.847	-0.046	-0.046	0.000	0.000	0.000	0.000
36	A	38	VAL	0	-0.025	-0.013	15.808	0.035	0.035	0.000	0.000	0.000	0.000
37	A	39	ASP	-1	-0.847	-0.908	13.175	0.218	0.218	0.000	0.000	0.000	0.000
38	A	40	ARG	1	0.869	0.907	15.201	-0.141	-0.141	0.000	0.000	0.000	0.000
39	A	41	ASP	-1	-0.936	-0.966	12.496	0.016	0.016	0.000	0.000	0.000	0.000
40	A	42	GLY	0	-0.065	-0.027	14.498	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	43	ASP	-1	-0.919	-0.956	8.866	0.655	0.655	0.000	0.000	0.000	0.000
42	A	44	VAL	0	-0.030	-0.015	11.390	-0.043	-0.043	0.000	0.000	0.000	0.000
43	A	45	ILE	0	-0.005	0.009	10.279	0.146	0.146	0.000	0.000	0.000	0.000
44	A	46	LEU	0	-0.018	-0.016	11.885	-0.096	-0.096	0.000	0.000	0.000	0.000
45	A	47	LYS	1	0.866	0.933	12.663	-0.200	-0.200	0.000	0.000	0.000	0.000
46	A	48	LYS	1	0.762	0.853	15.222	-0.365	-0.365	0.000	0.000	0.000	0.000
47	A	49	TYR	0	-0.091	-0.060	18.092	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	50	SER	0	-0.022	-0.048	21.311	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	51	PRO	0	0.067	0.036	23.672	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	52	ILE	0	0.034	0.005	27.039	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	53	SER	0	-0.056	-0.038	24.129	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	54	GLU	-1	-0.890	-0.922	24.303	0.181	0.181	0.000	0.000	0.000	0.000
53	A	55	LEU	0	-0.026	-0.004	26.851	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	56	GLY	0	0.032	0.004	29.205	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	57	ASP	-1	-0.901	-0.955	30.321	0.086	0.086	0.000	0.000	0.000	0.000
56	A	58	PHE	0	-0.033	-0.007	33.780	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	59	ALA	0	-0.007	0.003	32.416	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	60	LYS	1	0.824	0.909	33.869	-0.069	-0.069	0.000	0.000	0.000	0.000
59	A	61	GLU	-1	-0.871	-0.954	35.325	0.063	0.063	0.000	0.000	0.000	0.000
60	A	62	TYR	0	-0.028	-0.013	38.077	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	63	ALA	0	0.002	-0.006	36.605	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	64	ASP	-1	-0.803	-0.884	38.709	0.058	0.058	0.000	0.000	0.000	0.000
63	A	65	ALA	0	0.018	0.015	41.107	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	66	LEU	0	-0.039	-0.024	40.210	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	67	TYR	0	-0.026	0.006	42.295	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	68	ASP	-1	-0.901	-0.957	44.134	0.043	0.043	0.000	0.000	0.000	0.000
67	A	69	SER	0	-0.102	-0.046	46.708	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	70	LEU	0	-0.055	-0.032	45.423	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	71	GLY	0	-0.024	0.007	47.414	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	72	HIS	0	-0.029	-0.030	44.388	0.000	0.000	0.000	0.000	0.000	0.000
71	A	73	SER	0	-0.043	-0.005	39.657	0.001	0.001	0.000	0.000	0.000	0.000
72	A	74	VAL	0	0.015	0.005	38.270	0.001	0.001	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.052	-0.020	33.417	0.001	0.001	0.000	0.000	0.000	0.000
74	A	76	ILE	0	0.006	0.007	32.194	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	77	CYS	0	-0.066	-0.019	28.546	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	78	ASP	-1	-0.686	-0.794	24.136	0.197	0.197	0.000	0.000	0.000	0.000
77	A	79	ARG	1	0.802	0.855	24.072	-0.171	-0.171	0.000	0.000	0.000	0.000
78	A	80	ASP	-1	-0.800	-0.876	21.489	0.266	0.266	0.000	0.000	0.000	0.000
79	A	81	VAL	0	-0.001	-0.008	22.480	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	82	TYR	0	-0.013	-0.033	25.348	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	83	ILE	0	-0.004	0.000	26.398	0.001	0.001	0.000	0.000	0.000	0.000
82	A	84	ALA	0	0.001	0.008	28.872	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	85	VAL	0	-0.029	-0.010	32.062	0.001	0.001	0.000	0.000	0.000	0.000
84	A	86	SER	0	-0.019	-0.033	34.884	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	87	GLY	0	0.082	0.060	38.626	0.001	0.001	0.000	0.000	0.000	0.000
86	A	88	SER	0	-0.030	-0.031	37.414	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	89	SER	0	-0.085	-0.066	35.989	0.002	0.002	0.000	0.000	0.000	0.000
88	A	90	LYS	1	0.964	0.953	33.049	-0.063	-0.063	0.000	0.000	0.000	0.000
89	A	91	LYS	1	0.855	0.913	31.201	-0.043	-0.043	0.000	0.000	0.000	0.000
90	A	92	ASP	-1	-0.792	-0.862	30.822	0.056	0.056	0.000	0.000	0.000	0.000
91	A	93	TYR	0	0.007	-0.025	30.732	0.001	0.001	0.000	0.000	0.000	0.000
92	A	94	LEU	0	-0.020	-0.003	28.358	0.007	0.007	0.000	0.000	0.000	0.000
93	A	95	ASN	0	-0.029	-0.020	23.808	0.005	0.005	0.000	0.000	0.000	0.000
94	A	96	LYS	1	0.786	0.914	23.793	-0.069	-0.069	0.000	0.000	0.000	0.000
95	A	97	SER	0	0.012	-0.004	22.150	0.001	0.001	0.000	0.000	0.000	0.000
96	A	98	ILE	0	0.012	0.012	24.692	-0.016	-0.016	0.000	0.000	0.000	0.000
97	A	99	SER	0	-0.018	-0.033	26.797	0.009	0.009	0.000	0.000	0.000	0.000
98	A	100	GLU	-1	-0.893	-0.958	28.205	0.101	0.101	0.000	0.000	0.000	0.000
99	A	101	MET	0	-0.059	0.003	29.836	0.001	0.001	0.000	0.000	0.000	0.000
100	A	102	LEU	0	0.071	0.033	30.471	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	103	GLU	-1	-0.769	-0.855	25.037	0.181	0.181	0.000	0.000	0.000	0.000
102	A	104	ARG	1	0.932	0.967	29.563	-0.083	-0.083	0.000	0.000	0.000	0.000
103	A	105	THR	0	-0.025	-0.022	32.373	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	106	MET	0	-0.040	-0.011	28.731	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	107	ASP	-1	-0.780	-0.864	28.978	0.139	0.139	0.000	0.000	0.000	0.000
106	A	108	GLN	0	-0.052	-0.038	32.360	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	109	ARG	1	0.792	0.909	30.953	-0.123	-0.123	0.000	0.000	0.000	0.000
108	A	110	SER	0	-0.074	-0.037	36.628	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	111	SER	0	-0.044	-0.036	38.934	0.003	0.003	0.000	0.000	0.000	0.000
110	A	112	VAL	0	-0.016	0.002	39.475	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	113	LEU	0	-0.026	-0.012	42.236	0.001	0.001	0.000	0.000	0.000	0.000
112	A	114	GLU	-1	-0.859	-0.912	41.937	0.051	0.051	0.000	0.000	0.000	0.000
113	A	115	SER	0	-0.029	-0.032	44.715	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	116	ASP	-1	-0.865	-0.928	47.035	0.034	0.034	0.000	0.000	0.000	0.000
115	A	117	ALA	0	-0.068	-0.034	44.402	0.002	0.002	0.000	0.000	0.000	0.000
116	A	118	LYS	1	0.811	0.898	43.285	-0.033	-0.033	0.000	0.000	0.000	0.000
117	A	119	SER	0	-0.043	-0.009	39.516	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	120	VAL	0	0.009	0.003	36.689	0.001	0.001	0.000	0.000	0.000	0.000
119	A	121	GLN	0	0.006	0.005	31.089	0.007	0.007	0.000	0.000	0.000	0.000
120	A	122	LEU	0	0.012	0.044	33.365	0.004	0.004	0.000	0.000	0.000	0.000
121	A	123	VAL	0	0.011	0.015	27.878	0.010	0.010	0.000	0.000	0.000	0.000
122	A	124	ASN	0	-0.014	-0.024	24.555	-0.011	-0.011	0.000	0.000	0.000	0.000
123	A	125	GLY	0	-0.025	-0.005	27.592	0.000	0.000	0.000	0.000	0.000	0.000
124	A	126	ILE	0	-0.067	-0.030	29.296	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	127	ASP	-1	-0.854	-0.917	32.029	0.060	0.060	0.000	0.000	0.000	0.000
126	A	128	GLU	-1	-0.798	-0.879	35.018	0.062	0.062	0.000	0.000	0.000	0.000
127	A	129	ASP	-1	-0.838	-0.911	38.025	0.036	0.036	0.000	0.000	0.000	0.000
128	A	130	MET	0	0.007	0.004	38.445	0.002	0.002	0.000	0.000	0.000	0.000
129	A	131	ASN	0	-0.059	-0.011	43.104	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	132	SER	0	0.045	0.029	44.858	0.000	0.000	0.000	0.000	0.000	0.000
131	A	133	TYR	0	0.012	-0.023	38.523	0.003	0.003	0.000	0.000	0.000	0.000
132	A	134	THR	0	-0.051	-0.035	41.527	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	135	VAL	0	0.023	-0.002	35.807	0.003	0.003	0.000	0.000	0.000	0.000
134	A	136	GLY	0	0.047	0.014	38.055	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	137	PRO	0	-0.014	-0.006	34.338	0.004	0.004	0.000	0.000	0.000	0.000
136	A	138	ILE	0	-0.025	0.002	32.604	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	139	VAL	0	-0.055	-0.032	32.941	0.008	0.008	0.000	0.000	0.000	0.000
138	A	140	ALA	0	0.036	0.024	32.562	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	141	ASN	0	-0.096	-0.064	32.240	0.004	0.004	0.000	0.000	0.000	0.000
140	A	142	GLY	0	-0.005	0.008	34.153	0.000	0.000	0.000	0.000	0.000	0.000
141	A	143	ASP	-1	-0.839	-0.941	28.376	0.155	0.155	0.000	0.000	0.000	0.000
142	A	144	PRO	0	-0.030	0.002	30.470	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	145	ILE	0	0.012	0.009	27.694	0.011	0.011	0.000	0.000	0.000	0.000
144	A	146	GLY	0	0.028	-0.004	28.190	0.009	0.009	0.000	0.000	0.000	0.000
145	A	147	ALA	0	-0.033	-0.012	30.287	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	148	VAL	0	0.019	0.018	33.400	0.002	0.002	0.000	0.000	0.000	0.000
147	A	149	VAL	0	-0.016	-0.013	34.929	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	150	ILE	0	0.007	0.007	37.747	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	151	PHE	0	0.045	-0.007	37.173	0.000	0.000	0.000	0.000	0.000	0.000
150	A	152	SER	0	0.060	0.041	41.998	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	153	LYS	1	0.811	0.874	38.651	-0.051	-0.051	0.000	0.000	0.000	0.000
152	A	154	ASP	-1	-0.892	-0.936	44.945	0.036	0.036	0.000	0.000	0.000	0.000
153	A	155	GLN	0	-0.060	-0.039	48.187	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	156	THR	0	-0.024	-0.013	48.070	0.001	0.001	0.000	0.000	0.000	0.000
155	A	157	MET	0	-0.046	0.001	44.682	0.000	0.000	0.000	0.000	0.000	0.000
156	A	158	GLY	0	0.048	0.009	48.173	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	159	GLU	-1	-0.785	-0.893	48.808	0.049	0.049	0.000	0.000	0.000	0.000
158	A	160	VAL	0	-0.009	0.012	49.515	0.002	0.002	0.000	0.000	0.000	0.000
159	A	161	GLU	-1	-0.740	-0.872	45.367	0.046	0.046	0.000	0.000	0.000	0.000
160	A	162	HIS	1	0.803	0.892	44.012	-0.052	-0.052	0.000	0.000	0.000	0.000
161	A	163	LYS	1	0.823	0.877	44.806	-0.048	-0.048	0.000	0.000	0.000	0.000
162	A	164	ALA	0	0.001	0.032	45.118	0.002	0.002	0.000	0.000	0.000	0.000
163	A	165	VAL	0	0.013	0.003	40.173	0.003	0.003	0.000	0.000	0.000	0.000
164	A	166	GLU	-1	-0.781	-0.859	40.694	0.062	0.062	0.000	0.000	0.000	0.000
165	A	167	THR	0	-0.066	-0.044	42.280	0.002	0.002	0.000	0.000	0.000	0.000
166	A	168	ALA	0	-0.016	0.001	39.526	0.002	0.002	0.000	0.000	0.000	0.000
167	A	169	ALA	0	0.000	0.005	37.520	0.004	0.004	0.000	0.000	0.000	0.000
168	A	170	GLY	0	0.006	0.000	38.120	0.004	0.004	0.000	0.000	0.000	0.000
169	A	171	PHE	0	-0.023	-0.010	39.086	0.001	0.001	0.000	0.000	0.000	0.000
170	A	172	LEU	0	0.031	-0.001	35.039	0.002	0.002	0.000	0.000	0.000	0.000
171	A	173	ALA	0	0.018	0.009	34.867	0.006	0.006	0.000	0.000	0.000	0.000
172	A	174	ARG	1	0.909	0.945	35.309	-0.069	-0.069	0.000	0.000	0.000	0.000
173	A	175	GLN	0	-0.092	-0.041	34.886	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	176	MET	0	-0.041	0.001	29.472	0.002	0.002	0.000	0.000	0.000	0.000
175	A	177	GLU	-1	-0.886	-0.929	32.777	0.097	0.097	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ALA)