FMO DATABASE

FMODB ID: 894MY

Calculation Name: 3R2P-A-Xray372

Preferred Name: Apolipoprotein A-I

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3R2P

Chain ID: A

ChEMBL ID: CHEMBL5984

UniProt ID: P02647

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:

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	180
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1411925.809937
FMO2-HF: Nuclear repulsion	1338643.569763
FMO2-HF: Total energy	-73282.240175
FMO2-MP2: Total energy	-73498.561506

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:PRO)

Summations of interaction energy for fragment #1(A:3:PRO)

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.
-0.56	1.269	-0.004	-0.759	-1.066	0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / q_NPA : -0.010

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	GLN	0	0.007	0.002	3.315	-0.420	1.409	-0.004	-0.759	-1.066	0.003
4	A	6	SER	0	0.011	0.005	6.234	0.477	0.477	0.000	0.000	0.000	0.000
5	A	7	PRO	0	0.068	0.034	9.199	-0.072	-0.072	0.000	0.000	0.000	0.000
6	A	8	TRP	0	0.009	-0.008	12.460	0.011	0.011	0.000	0.000	0.000	0.000
7	A	9	ASP	-1	-0.844	-0.921	9.557	-0.737	-0.737	0.000	0.000	0.000	0.000
8	A	10	ARG	1	0.832	0.882	12.932	0.526	0.526	0.000	0.000	0.000	0.000
9	A	11	VAL	0	0.006	0.007	16.042	0.034	0.034	0.000	0.000	0.000	0.000
10	A	12	LYS	1	0.832	0.909	11.625	0.538	0.538	0.000	0.000	0.000	0.000
11	A	13	ASP	-1	-0.859	-0.920	16.689	-0.326	-0.326	0.000	0.000	0.000	0.000
12	A	14	LEU	0	0.013	0.002	18.218	0.026	0.026	0.000	0.000	0.000	0.000
13	A	15	ALA	0	-0.021	-0.016	20.573	0.022	0.022	0.000	0.000	0.000	0.000
14	A	16	THR	0	0.010	0.001	19.796	0.005	0.005	0.000	0.000	0.000	0.000
15	A	17	VAL	0	-0.022	-0.012	21.271	0.015	0.015	0.000	0.000	0.000	0.000
16	A	18	TYR	0	-0.009	-0.005	23.785	0.006	0.006	0.000	0.000	0.000	0.000
17	A	19	VAL	0	-0.031	-0.009	25.502	0.016	0.016	0.000	0.000	0.000	0.000
18	A	20	ASP	-1	-0.858	-0.911	22.848	-0.154	-0.154	0.000	0.000	0.000	0.000
19	A	21	VAL	0	0.065	0.044	26.089	0.006	0.006	0.000	0.000	0.000	0.000
20	A	22	LEU	0	-0.009	0.008	27.615	0.007	0.007	0.000	0.000	0.000	0.000
21	A	23	LYS	1	0.867	0.923	28.953	0.097	0.097	0.000	0.000	0.000	0.000
22	A	24	ASP	-1	-0.856	-0.933	25.172	-0.161	-0.161	0.000	0.000	0.000	0.000
23	A	25	SER	0	-0.026	-0.008	28.832	0.005	0.005	0.000	0.000	0.000	0.000
24	A	26	GLY	0	0.011	-0.009	31.890	0.006	0.006	0.000	0.000	0.000	0.000
25	A	27	ARG	1	0.814	0.889	27.832	0.125	0.125	0.000	0.000	0.000	0.000
26	A	28	ASP	-1	-0.855	-0.922	30.437	-0.136	-0.136	0.000	0.000	0.000	0.000
27	A	29	TYR	0	-0.030	-0.023	32.931	0.003	0.003	0.000	0.000	0.000	0.000
28	A	30	VAL	0	-0.047	-0.014	34.919	0.006	0.006	0.000	0.000	0.000	0.000
29	A	31	SER	0	0.033	0.003	32.699	0.003	0.003	0.000	0.000	0.000	0.000
30	A	32	GLN	0	-0.030	0.012	35.120	0.004	0.004	0.000	0.000	0.000	0.000
31	A	33	PHE	0	0.000	-0.002	37.931	0.004	0.004	0.000	0.000	0.000	0.000
32	A	34	GLU	-1	-0.794	-0.912	34.917	-0.082	-0.082	0.000	0.000	0.000	0.000
33	A	35	GLY	0	-0.016	-0.006	37.696	0.001	0.001	0.000	0.000	0.000	0.000
34	A	36	SER	0	-0.020	-0.013	38.477	0.002	0.002	0.000	0.000	0.000	0.000
35	A	37	ALA	0	-0.014	-0.021	42.027	0.001	0.001	0.000	0.000	0.000	0.000
36	A	38	LEU	0	-0.015	-0.020	44.631	0.002	0.002	0.000	0.000	0.000	0.000
37	A	39	GLY	0	0.067	0.040	42.434	0.002	0.002	0.000	0.000	0.000	0.000
38	A	40	LYS	1	0.889	0.944	38.249	0.084	0.084	0.000	0.000	0.000	0.000
39	A	41	GLN	0	-0.004	0.026	42.271	0.004	0.004	0.000	0.000	0.000	0.000
40	A	42	LEU	0	-0.019	-0.009	44.905	0.002	0.002	0.000	0.000	0.000	0.000
41	A	43	ASN	0	-0.078	-0.030	39.551	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	44	LEU	0	-0.028	-0.001	40.419	0.001	0.001	0.000	0.000	0.000	0.000
43	A	45	LYS	1	0.859	0.904	33.433	0.063	0.063	0.000	0.000	0.000	0.000
44	A	46	LEU	0	-0.050	-0.031	36.331	0.004	0.004	0.000	0.000	0.000	0.000
45	A	47	LEU	0	0.011	0.011	31.658	0.000	0.000	0.000	0.000	0.000	0.000
46	A	48	ASP	-1	-0.857	-0.904	31.631	-0.072	-0.072	0.000	0.000	0.000	0.000
47	A	49	ASN	0	-0.069	-0.044	31.180	0.005	0.005	0.000	0.000	0.000	0.000
48	A	50	TRP	0	0.015	0.036	29.506	0.007	0.007	0.000	0.000	0.000	0.000
49	A	51	ASP	-1	-0.794	-0.874	26.166	-0.118	-0.118	0.000	0.000	0.000	0.000
50	A	52	SER	0	-0.021	-0.008	26.904	0.009	0.009	0.000	0.000	0.000	0.000
51	A	53	VAL	0	0.019	-0.004	25.604	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	54	THR	0	0.009	0.014	23.797	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	55	SER	0	0.050	0.033	19.661	0.003	0.003	0.000	0.000	0.000	0.000
54	A	56	THR	0	0.054	-0.018	22.910	0.017	0.017	0.000	0.000	0.000	0.000
55	A	57	PHE	0	0.008	0.001	14.623	0.003	0.003	0.000	0.000	0.000	0.000
56	A	58	SER	0	-0.038	-0.033	19.839	0.008	0.008	0.000	0.000	0.000	0.000
57	A	59	LYS	1	0.946	0.971	20.701	0.094	0.094	0.000	0.000	0.000	0.000
58	A	60	LEU	0	0.008	0.016	21.685	0.009	0.009	0.000	0.000	0.000	0.000
59	A	61	ARG	1	0.907	0.962	13.493	0.068	0.068	0.000	0.000	0.000	0.000
60	A	62	GLU	-1	-0.985	-0.993	20.519	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	63	GLN	0	-0.054	-0.022	23.043	0.010	0.010	0.000	0.000	0.000	0.000
62	A	64	LEU	0	-0.035	-0.021	21.759	0.006	0.006	0.000	0.000	0.000	0.000
63	A	65	GLY	0	0.037	0.042	22.415	0.011	0.011	0.000	0.000	0.000	0.000
64	A	66	PRO	0	-0.079	-0.049	19.115	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	67	VAL	0	0.018	0.012	18.145	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	68	THR	0	-0.034	-0.053	18.304	0.012	0.012	0.000	0.000	0.000	0.000
67	A	69	GLN	0	-0.040	-0.045	15.441	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	70	GLU	-1	-0.811	-0.875	18.324	-0.022	-0.022	0.000	0.000	0.000	0.000
69	A	71	PHE	0	-0.006	0.013	19.457	-0.016	-0.016	0.000	0.000	0.000	0.000
70	A	72	TRP	0	0.034	-0.004	15.592	-0.045	-0.045	0.000	0.000	0.000	0.000
71	A	73	ASP	-1	-0.823	-0.899	18.872	-0.150	-0.150	0.000	0.000	0.000	0.000
72	A	74	ASN	0	-0.070	-0.057	20.918	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.018	-0.001	18.743	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	76	GLU	-1	-0.802	-0.851	17.803	-0.387	-0.387	0.000	0.000	0.000	0.000
75	A	77	LYS	1	0.819	0.917	21.441	0.102	0.102	0.000	0.000	0.000	0.000
76	A	78	GLU	-1	-0.856	-0.931	25.080	-0.105	-0.105	0.000	0.000	0.000	0.000
77	A	79	THR	0	-0.035	-0.025	21.635	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	80	GLU	-1	-0.917	-0.968	24.344	-0.165	-0.165	0.000	0.000	0.000	0.000
79	A	81	GLY	0	0.014	0.010	26.995	0.007	0.007	0.000	0.000	0.000	0.000
80	A	82	LEU	0	0.011	0.008	24.552	0.007	0.007	0.000	0.000	0.000	0.000
81	A	83	ARG	1	0.869	0.922	20.840	0.266	0.266	0.000	0.000	0.000	0.000
82	A	84	GLN	0	-0.039	-0.024	27.257	0.012	0.012	0.000	0.000	0.000	0.000
83	A	85	GLU	-1	-0.852	-0.921	30.903	-0.087	-0.087	0.000	0.000	0.000	0.000
84	A	86	MET	0	0.029	0.017	26.882	0.009	0.009	0.000	0.000	0.000	0.000
85	A	87	SER	0	-0.025	-0.020	29.932	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	88	LYS	1	0.740	0.864	31.050	0.096	0.096	0.000	0.000	0.000	0.000
87	A	89	ASP	-1	-0.843	-0.908	32.431	-0.086	-0.086	0.000	0.000	0.000	0.000
88	A	90	LEU	0	-0.023	-0.008	29.006	0.004	0.004	0.000	0.000	0.000	0.000
89	A	91	GLU	-1	-0.836	-0.905	32.668	-0.115	-0.115	0.000	0.000	0.000	0.000
90	A	92	GLU	-1	-0.815	-0.879	35.672	-0.067	-0.067	0.000	0.000	0.000	0.000
91	A	93	VAL	0	-0.004	-0.013	34.380	0.006	0.006	0.000	0.000	0.000	0.000
92	A	94	LYS	1	0.850	0.891	32.399	0.125	0.125	0.000	0.000	0.000	0.000
93	A	95	ALA	0	-0.026	0.000	36.396	0.003	0.003	0.000	0.000	0.000	0.000
94	A	96	LYS	1	0.748	0.850	38.665	0.073	0.073	0.000	0.000	0.000	0.000
95	A	97	VAL	0	-0.025	-0.015	36.329	0.004	0.004	0.000	0.000	0.000	0.000
96	A	98	GLN	0	-0.034	-0.012	38.584	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	99	PRO	0	0.023	0.010	40.483	0.001	0.001	0.000	0.000	0.000	0.000
98	A	100	TYR	0	-0.013	0.002	40.558	0.002	0.002	0.000	0.000	0.000	0.000
99	A	101	LEU	0	-0.012	0.012	36.203	0.001	0.001	0.000	0.000	0.000	0.000
100	A	102	ASP	-1	-0.832	-0.916	40.388	-0.074	-0.074	0.000	0.000	0.000	0.000
101	A	103	ASP	-1	-0.967	-1.004	43.501	-0.050	-0.050	0.000	0.000	0.000	0.000
102	A	104	PHE	0	-0.014	-0.013	39.329	0.002	0.002	0.000	0.000	0.000	0.000
103	A	105	GLN	0	-0.057	-0.037	40.524	0.002	0.002	0.000	0.000	0.000	0.000
104	A	106	LYS	1	0.903	0.943	43.284	0.052	0.052	0.000	0.000	0.000	0.000
105	A	107	LYS	1	0.817	0.915	46.445	0.047	0.047	0.000	0.000	0.000	0.000
106	A	108	TRP	0	0.037	0.023	41.215	0.003	0.003	0.000	0.000	0.000	0.000
107	A	109	GLN	0	-0.019	-0.010	45.259	0.001	0.001	0.000	0.000	0.000	0.000
108	A	110	GLU	-1	-0.858	-0.917	47.546	-0.045	-0.045	0.000	0.000	0.000	0.000
109	A	111	GLU	-1	-0.829	-0.911	48.330	-0.043	-0.043	0.000	0.000	0.000	0.000
110	A	112	MET	0	-0.036	-0.018	46.125	0.002	0.002	0.000	0.000	0.000	0.000
111	A	113	GLU	-1	-0.740	-0.814	49.375	-0.044	-0.044	0.000	0.000	0.000	0.000
112	A	114	LEU	0	-0.008	-0.011	52.452	0.002	0.002	0.000	0.000	0.000	0.000
113	A	115	TYR	0	-0.055	-0.035	50.344	0.003	0.003	0.000	0.000	0.000	0.000
114	A	116	ARG	1	0.822	0.869	52.217	0.046	0.046	0.000	0.000	0.000	0.000
115	A	117	GLN	0	-0.074	-0.056	53.864	0.003	0.003	0.000	0.000	0.000	0.000
116	A	118	LYS	1	0.918	0.965	56.517	0.033	0.033	0.000	0.000	0.000	0.000
117	A	119	VAL	0	-0.013	0.001	53.673	0.001	0.001	0.000	0.000	0.000	0.000
118	A	120	GLU	-1	-0.872	-0.933	54.307	-0.043	-0.043	0.000	0.000	0.000	0.000
119	A	121	PRO	0	-0.007	0.002	56.770	0.000	0.000	0.000	0.000	0.000	0.000
120	A	122	LEU	0	0.043	0.027	59.773	0.001	0.001	0.000	0.000	0.000	0.000
121	A	123	ARG	1	0.843	0.906	51.988	0.044	0.044	0.000	0.000	0.000	0.000
122	A	124	ALA	0	-0.005	-0.009	58.558	0.000	0.000	0.000	0.000	0.000	0.000
123	A	125	GLU	-1	-0.925	-0.962	60.134	-0.028	-0.028	0.000	0.000	0.000	0.000
124	A	126	LEU	0	-0.010	-0.005	60.371	0.001	0.001	0.000	0.000	0.000	0.000
125	A	127	GLN	0	-0.004	0.000	56.396	0.000	0.000	0.000	0.000	0.000	0.000
126	A	128	GLU	-1	-0.801	-0.884	60.845	-0.031	-0.031	0.000	0.000	0.000	0.000
127	A	129	GLY	0	0.058	0.030	63.957	0.001	0.001	0.000	0.000	0.000	0.000
128	A	130	ALA	0	-0.018	-0.014	62.258	0.001	0.001	0.000	0.000	0.000	0.000
129	A	131	ARG	1	0.831	0.916	62.555	0.032	0.032	0.000	0.000	0.000	0.000
130	A	132	GLN	0	-0.102	-0.065	64.302	0.001	0.001	0.000	0.000	0.000	0.000
131	A	133	LYS	1	0.880	0.923	67.456	0.026	0.026	0.000	0.000	0.000	0.000
132	A	134	LEU	0	0.000	0.015	62.346	0.001	0.001	0.000	0.000	0.000	0.000
133	A	135	HIS	0	-0.003	-0.023	66.579	0.000	0.000	0.000	0.000	0.000	0.000
134	A	136	GLU	-1	-0.830	-0.885	68.215	-0.023	-0.023	0.000	0.000	0.000	0.000
135	A	137	LEU	0	-0.018	-0.018	67.373	0.001	0.001	0.000	0.000	0.000	0.000
136	A	138	GLN	0	-0.029	-0.010	63.665	0.000	0.000	0.000	0.000	0.000	0.000
137	A	139	GLU	-1	-0.882	-0.955	68.608	-0.025	-0.025	0.000	0.000	0.000	0.000
138	A	140	LYS	1	0.821	0.904	72.121	0.024	0.024	0.000	0.000	0.000	0.000
139	A	141	LEU	0	-0.009	-0.007	68.500	0.001	0.001	0.000	0.000	0.000	0.000
140	A	142	SER	0	-0.031	0.004	70.527	0.000	0.000	0.000	0.000	0.000	0.000
141	A	143	PRO	0	0.027	0.009	71.515	0.000	0.000	0.000	0.000	0.000	0.000
142	A	144	LEU	0	0.011	0.007	72.483	0.000	0.000	0.000	0.000	0.000	0.000
143	A	145	GLY	0	0.015	0.001	70.182	0.000	0.000	0.000	0.000	0.000	0.000
144	A	146	GLU	-1	-0.784	-0.877	69.997	-0.026	-0.026	0.000	0.000	0.000	0.000
145	A	147	GLU	-1	-0.825	-0.874	72.722	-0.019	-0.019	0.000	0.000	0.000	0.000
146	A	148	MET	0	-0.020	-0.011	71.490	0.001	0.001	0.000	0.000	0.000	0.000
147	A	149	ARG	1	0.807	0.877	66.953	0.027	0.027	0.000	0.000	0.000	0.000
148	A	150	ASP	-1	-0.857	-0.918	71.520	-0.022	-0.022	0.000	0.000	0.000	0.000
149	A	151	ARG	1	0.778	0.871	74.921	0.019	0.019	0.000	0.000	0.000	0.000
150	A	152	ALA	0	-0.008	-0.001	70.582	0.000	0.000	0.000	0.000	0.000	0.000
151	A	153	ARG	1	0.891	0.923	69.300	0.023	0.023	0.000	0.000	0.000	0.000
152	A	154	ALA	0	0.027	0.024	73.176	0.000	0.000	0.000	0.000	0.000	0.000
153	A	155	HIS	0	-0.044	-0.040	74.367	0.001	0.001	0.000	0.000	0.000	0.000
154	A	156	VAL	0	0.008	0.010	70.141	0.000	0.000	0.000	0.000	0.000	0.000
155	A	157	ASP	-1	-0.780	-0.868	73.310	-0.020	-0.020	0.000	0.000	0.000	0.000
156	A	158	ALA	0	0.004	0.024	75.726	0.001	0.001	0.000	0.000	0.000	0.000
157	A	159	LEU	0	0.011	0.012	72.182	0.001	0.001	0.000	0.000	0.000	0.000
158	A	160	ARG	1	0.830	0.894	72.853	0.019	0.019	0.000	0.000	0.000	0.000
159	A	161	THR	0	-0.039	-0.048	74.971	0.000	0.000	0.000	0.000	0.000	0.000
160	A	162	HIS	0	-0.002	-0.003	78.597	0.001	0.001	0.000	0.000	0.000	0.000
161	A	163	LEU	0	0.006	-0.002	73.222	0.001	0.001	0.000	0.000	0.000	0.000
162	A	164	ALA	0	0.000	0.015	77.193	0.000	0.000	0.000	0.000	0.000	0.000
163	A	165	PRO	0	0.057	0.021	78.144	0.000	0.000	0.000	0.000	0.000	0.000
164	A	166	TYR	0	0.013	0.005	78.335	0.000	0.000	0.000	0.000	0.000	0.000
165	A	167	SER	0	-0.023	-0.008	75.032	0.000	0.000	0.000	0.000	0.000	0.000
166	A	168	ASP	-1	-0.819	-0.895	76.753	-0.015	-0.015	0.000	0.000	0.000	0.000
167	A	169	GLU	-1	-0.849	-0.895	79.487	-0.011	-0.011	0.000	0.000	0.000	0.000
168	A	170	LEU	0	-0.007	-0.011	74.976	0.000	0.000	0.000	0.000	0.000	0.000
169	A	171	ARG	1	0.827	0.901	76.312	0.015	0.015	0.000	0.000	0.000	0.000
170	A	172	GLN	0	0.011	0.000	77.472	0.000	0.000	0.000	0.000	0.000	0.000
171	A	173	ARG	1	0.820	0.888	79.942	0.011	0.011	0.000	0.000	0.000	0.000
172	A	174	LEU	0	-0.023	-0.002	73.453	0.000	0.000	0.000	0.000	0.000	0.000
173	A	175	ALA	0	0.023	0.008	77.958	0.000	0.000	0.000	0.000	0.000	0.000
174	A	176	ALA	0	0.020	0.011	79.464	0.000	0.000	0.000	0.000	0.000	0.000
175	A	177	ARG	1	0.931	0.961	78.763	0.010	0.010	0.000	0.000	0.000	0.000
176	A	178	LEU	0	0.001	-0.001	74.773	0.000	0.000	0.000	0.000	0.000	0.000
177	A	179	GLU	-1	-0.809	-0.886	78.852	-0.011	-0.011	0.000	0.000	0.000	0.000
178	A	180	ALA	0	-0.045	-0.011	82.069	0.000	0.000	0.000	0.000	0.000	0.000
179	A	181	LEU	0	-0.061	-0.024	76.918	0.000	0.000	0.000	0.000	0.000	0.000
180	A	182	LYS	1	0.776	0.885	80.686	0.012	0.012	0.000	0.000	0.000	0.000

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