FMO DATABASE

FMODB ID: G5ZG1

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:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1410168.735969
FMO2-HF: Nuclear repulsion	1336888.257404
FMO2-HF: Total energy	-73280.478564
FMO2-MP2: Total energy	-73496.738935

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.
-1.608	0.487	-0.018	-0.966	-1.112	0.005

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 : 0.013 / q_NPA : 0.005

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	0.052	0.027	3.834	-1.370	0.725	-0.018	-0.966	-1.112	0.005
4	A	6	SER	0	-0.003	-0.002	6.292	0.450	0.450	0.000	0.000	0.000	0.000
5	A	7	PRO	0	0.072	0.022	9.233	-0.038	-0.038	0.000	0.000	0.000	0.000
6	A	8	TRP	0	-0.001	-0.007	12.507	0.030	0.030	0.000	0.000	0.000	0.000
7	A	9	ASP	-1	-0.907	-0.951	9.623	-0.865	-0.865	0.000	0.000	0.000	0.000
8	A	10	ARG	1	0.977	0.986	12.386	0.764	0.764	0.000	0.000	0.000	0.000
9	A	11	VAL	0	0.015	0.015	16.100	0.042	0.042	0.000	0.000	0.000	0.000
10	A	12	LYS	1	0.893	0.946	11.954	0.525	0.525	0.000	0.000	0.000	0.000
11	A	13	ASP	-1	-0.916	-0.964	16.738	-0.356	-0.356	0.000	0.000	0.000	0.000
12	A	14	LEU	0	0.030	0.008	18.271	0.033	0.033	0.000	0.000	0.000	0.000
13	A	15	ALA	0	-0.024	-0.016	20.623	0.026	0.026	0.000	0.000	0.000	0.000
14	A	16	THR	0	0.005	0.002	19.803	0.016	0.016	0.000	0.000	0.000	0.000
15	A	17	VAL	0	-0.021	-0.012	21.382	0.020	0.020	0.000	0.000	0.000	0.000
16	A	18	TYR	0	-0.016	-0.007	23.838	0.006	0.006	0.000	0.000	0.000	0.000
17	A	19	VAL	0	-0.029	-0.007	25.511	0.016	0.016	0.000	0.000	0.000	0.000
18	A	20	ASP	-1	-0.848	-0.891	22.964	-0.156	-0.156	0.000	0.000	0.000	0.000
19	A	21	VAL	0	0.060	0.045	26.122	0.009	0.009	0.000	0.000	0.000	0.000
20	A	22	LEU	0	-0.019	0.001	27.657	0.009	0.009	0.000	0.000	0.000	0.000
21	A	23	LYS	1	0.950	0.973	28.964	0.094	0.094	0.000	0.000	0.000	0.000
22	A	24	ASP	-1	-0.852	-0.925	25.346	-0.155	-0.155	0.000	0.000	0.000	0.000
23	A	25	SER	0	-0.033	-0.019	28.862	0.007	0.007	0.000	0.000	0.000	0.000
24	A	26	GLY	0	0.015	-0.006	31.927	0.007	0.007	0.000	0.000	0.000	0.000
25	A	27	ARG	1	0.887	0.945	28.011	0.110	0.110	0.000	0.000	0.000	0.000
26	A	28	ASP	-1	-0.868	-0.935	30.374	-0.125	-0.125	0.000	0.000	0.000	0.000
27	A	29	TYR	0	-0.021	-0.021	32.961	0.004	0.004	0.000	0.000	0.000	0.000
28	A	30	VAL	0	-0.027	-0.004	34.911	0.006	0.006	0.000	0.000	0.000	0.000
29	A	31	SER	0	0.026	0.002	32.716	0.004	0.004	0.000	0.000	0.000	0.000
30	A	32	GLN	0	-0.021	0.025	35.141	0.004	0.004	0.000	0.000	0.000	0.000
31	A	33	PHE	0	-0.014	-0.015	37.958	0.004	0.004	0.000	0.000	0.000	0.000
32	A	34	GLU	-1	-0.813	-0.915	34.898	-0.063	-0.063	0.000	0.000	0.000	0.000
33	A	35	GLY	0	-0.033	-0.009	37.718	0.003	0.003	0.000	0.000	0.000	0.000
34	A	36	SER	0	-0.021	-0.009	38.496	0.002	0.002	0.000	0.000	0.000	0.000
35	A	37	ALA	0	-0.011	-0.023	42.049	0.002	0.002	0.000	0.000	0.000	0.000
36	A	38	LEU	0	-0.027	-0.023	44.651	0.002	0.002	0.000	0.000	0.000	0.000
37	A	39	GLY	0	0.062	0.038	42.448	0.003	0.003	0.000	0.000	0.000	0.000
38	A	40	LYS	1	0.946	0.970	38.601	0.066	0.066	0.000	0.000	0.000	0.000
39	A	41	GLN	0	-0.010	0.009	42.281	0.005	0.005	0.000	0.000	0.000	0.000
40	A	42	LEU	0	-0.014	-0.009	44.883	0.002	0.002	0.000	0.000	0.000	0.000
41	A	43	ASN	0	-0.073	-0.028	39.824	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	44	LEU	0	-0.039	-0.009	40.340	0.002	0.002	0.000	0.000	0.000	0.000
43	A	45	LYS	1	0.977	0.985	33.674	0.040	0.040	0.000	0.000	0.000	0.000
44	A	46	LEU	0	-0.058	-0.043	36.325	0.004	0.004	0.000	0.000	0.000	0.000
45	A	47	LEU	0	-0.011	-0.003	31.619	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	48	ASP	-1	-0.920	-0.951	31.631	-0.049	-0.049	0.000	0.000	0.000	0.000
47	A	49	ASN	0	-0.092	-0.057	31.214	0.003	0.003	0.000	0.000	0.000	0.000
48	A	50	TRP	0	-0.035	0.009	29.473	0.004	0.004	0.000	0.000	0.000	0.000
49	A	51	ASP	-1	-0.869	-0.934	26.191	-0.108	-0.108	0.000	0.000	0.000	0.000
50	A	52	SER	0	-0.059	-0.030	26.870	0.010	0.010	0.000	0.000	0.000	0.000
51	A	53	VAL	0	0.032	0.001	25.620	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	54	THR	0	-0.016	-0.001	23.722	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	55	SER	0	0.031	0.014	19.656	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	56	THR	0	0.045	-0.033	22.915	0.015	0.015	0.000	0.000	0.000	0.000
55	A	57	PHE	0	0.001	-0.002	14.919	0.000	0.000	0.000	0.000	0.000	0.000
56	A	58	SER	0	-0.024	-0.019	19.720	0.004	0.004	0.000	0.000	0.000	0.000
57	A	59	LYS	1	0.998	1.000	20.704	0.090	0.090	0.000	0.000	0.000	0.000
58	A	60	LEU	0	0.002	0.013	21.646	0.008	0.008	0.000	0.000	0.000	0.000
59	A	61	ARG	1	0.917	0.966	13.227	0.147	0.147	0.000	0.000	0.000	0.000
60	A	62	GLU	-1	-0.981	-0.994	20.530	-0.027	-0.027	0.000	0.000	0.000	0.000
61	A	63	GLN	0	-0.055	-0.019	23.043	0.010	0.010	0.000	0.000	0.000	0.000
62	A	64	LEU	0	-0.042	-0.025	21.858	0.004	0.004	0.000	0.000	0.000	0.000
63	A	65	GLY	0	0.035	0.041	22.384	0.009	0.009	0.000	0.000	0.000	0.000
64	A	66	PRO	0	-0.078	-0.045	19.076	-0.019	-0.019	0.000	0.000	0.000	0.000
65	A	67	VAL	0	0.031	0.018	17.983	0.002	0.002	0.000	0.000	0.000	0.000
66	A	68	THR	0	-0.004	-0.008	18.306	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	69	GLN	0	-0.010	-0.018	15.258	-0.015	-0.015	0.000	0.000	0.000	0.000
68	A	70	GLU	-1	-0.870	-0.936	18.345	-0.113	-0.113	0.000	0.000	0.000	0.000
69	A	71	PHE	0	-0.018	0.001	19.253	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	72	TRP	0	0.018	-0.007	15.796	-0.038	-0.038	0.000	0.000	0.000	0.000
71	A	73	ASP	-1	-0.853	-0.925	18.874	-0.302	-0.302	0.000	0.000	0.000	0.000
72	A	74	ASN	0	-0.028	-0.028	20.918	0.002	0.002	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.038	-0.010	18.729	0.003	0.003	0.000	0.000	0.000	0.000
74	A	76	GLU	-1	-0.931	-0.930	18.636	-0.455	-0.455	0.000	0.000	0.000	0.000
75	A	77	LYS	1	0.876	0.949	21.510	0.170	0.170	0.000	0.000	0.000	0.000
76	A	78	GLU	-1	-0.925	-0.976	25.102	-0.153	-0.153	0.000	0.000	0.000	0.000
77	A	79	THR	0	-0.051	-0.055	21.687	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	80	GLU	-1	-0.944	-0.976	24.414	-0.203	-0.203	0.000	0.000	0.000	0.000
79	A	81	GLY	0	0.044	0.018	27.070	0.011	0.011	0.000	0.000	0.000	0.000
80	A	82	LEU	0	0.024	0.010	24.725	0.010	0.010	0.000	0.000	0.000	0.000
81	A	83	ARG	1	0.919	0.956	21.683	0.301	0.301	0.000	0.000	0.000	0.000
82	A	84	GLN	0	-0.044	-0.018	27.323	0.005	0.005	0.000	0.000	0.000	0.000
83	A	85	GLU	-1	-0.906	-0.960	30.982	-0.112	-0.112	0.000	0.000	0.000	0.000
84	A	86	MET	0	0.016	0.007	27.003	0.010	0.010	0.000	0.000	0.000	0.000
85	A	87	SER	0	-0.054	-0.031	29.878	0.007	0.007	0.000	0.000	0.000	0.000
86	A	88	LYS	1	0.907	0.965	31.112	0.117	0.117	0.000	0.000	0.000	0.000
87	A	89	ASP	-1	-0.876	-0.927	32.431	-0.107	-0.107	0.000	0.000	0.000	0.000
88	A	90	LEU	0	-0.049	-0.026	29.156	0.006	0.006	0.000	0.000	0.000	0.000
89	A	91	GLU	-1	-0.922	-0.973	32.720	-0.121	-0.121	0.000	0.000	0.000	0.000
90	A	92	GLU	-1	-0.959	-0.968	35.727	-0.081	-0.081	0.000	0.000	0.000	0.000
91	A	93	VAL	0	-0.038	-0.033	34.546	0.008	0.008	0.000	0.000	0.000	0.000
92	A	94	LYS	1	0.942	0.966	31.765	0.139	0.139	0.000	0.000	0.000	0.000
93	A	95	ALA	0	-0.011	0.006	36.443	0.005	0.005	0.000	0.000	0.000	0.000
94	A	96	LYS	1	0.893	0.939	38.852	0.083	0.083	0.000	0.000	0.000	0.000
95	A	97	VAL	0	-0.003	-0.005	36.395	0.005	0.005	0.000	0.000	0.000	0.000
96	A	98	GLN	0	-0.026	0.003	38.717	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	99	PRO	0	0.005	0.001	40.525	0.002	0.002	0.000	0.000	0.000	0.000
98	A	100	TYR	0	-0.004	0.005	40.562	0.003	0.003	0.000	0.000	0.000	0.000
99	A	101	LEU	0	-0.022	0.005	36.134	0.002	0.002	0.000	0.000	0.000	0.000
100	A	102	ASP	-1	-0.846	-0.926	40.422	-0.073	-0.073	0.000	0.000	0.000	0.000
101	A	103	ASP	-1	-1.009	-1.016	43.539	-0.048	-0.048	0.000	0.000	0.000	0.000
102	A	104	PHE	0	-0.009	-0.007	39.589	0.002	0.002	0.000	0.000	0.000	0.000
103	A	105	GLN	0	-0.057	-0.050	40.839	0.003	0.003	0.000	0.000	0.000	0.000
104	A	106	LYS	1	0.985	0.985	43.315	0.051	0.051	0.000	0.000	0.000	0.000
105	A	107	LYS	1	0.958	0.998	46.421	0.043	0.043	0.000	0.000	0.000	0.000
106	A	108	TRP	0	0.036	0.023	41.358	0.004	0.004	0.000	0.000	0.000	0.000
107	A	109	GLN	0	-0.022	-0.014	45.297	0.000	0.000	0.000	0.000	0.000	0.000
108	A	110	GLU	-1	-0.954	-0.977	47.572	-0.042	-0.042	0.000	0.000	0.000	0.000
109	A	111	GLU	-1	-0.905	-0.963	48.328	-0.037	-0.037	0.000	0.000	0.000	0.000
110	A	112	MET	0	-0.042	-0.012	46.057	0.002	0.002	0.000	0.000	0.000	0.000
111	A	113	GLU	-1	-0.758	-0.842	49.394	-0.038	-0.038	0.000	0.000	0.000	0.000
112	A	114	LEU	0	-0.016	-0.016	52.475	0.002	0.002	0.000	0.000	0.000	0.000
113	A	115	TYR	0	-0.041	-0.018	50.865	0.003	0.003	0.000	0.000	0.000	0.000
114	A	116	ARG	1	0.838	0.900	52.250	0.039	0.039	0.000	0.000	0.000	0.000
115	A	117	GLN	0	-0.069	-0.059	53.881	0.002	0.002	0.000	0.000	0.000	0.000
116	A	118	LYS	1	0.922	0.965	56.664	0.027	0.027	0.000	0.000	0.000	0.000
117	A	119	VAL	0	-0.014	0.004	53.675	0.001	0.001	0.000	0.000	0.000	0.000
118	A	120	GLU	-1	-0.931	-0.982	55.049	-0.033	-0.033	0.000	0.000	0.000	0.000
119	A	121	PRO	0	-0.010	0.002	56.786	0.001	0.001	0.000	0.000	0.000	0.000
120	A	122	LEU	0	0.042	0.024	59.713	0.001	0.001	0.000	0.000	0.000	0.000
121	A	123	ARG	1	0.895	0.954	51.879	0.034	0.034	0.000	0.000	0.000	0.000
122	A	124	ALA	0	-0.001	-0.001	58.568	0.000	0.000	0.000	0.000	0.000	0.000
123	A	125	GLU	-1	-0.919	-0.961	60.149	-0.021	-0.021	0.000	0.000	0.000	0.000
124	A	126	LEU	0	-0.023	-0.012	60.166	0.001	0.001	0.000	0.000	0.000	0.000
125	A	127	GLN	0	-0.006	-0.001	56.320	0.000	0.000	0.000	0.000	0.000	0.000
126	A	128	GLU	-1	-0.925	-0.964	60.856	-0.022	-0.022	0.000	0.000	0.000	0.000
127	A	129	GLY	0	0.073	0.034	63.971	0.000	0.000	0.000	0.000	0.000	0.000
128	A	130	ALA	0	-0.032	-0.020	62.271	0.001	0.001	0.000	0.000	0.000	0.000
129	A	131	ARG	1	0.927	0.974	62.734	0.025	0.025	0.000	0.000	0.000	0.000
130	A	132	GLN	0	-0.085	-0.052	64.314	0.001	0.001	0.000	0.000	0.000	0.000
131	A	133	LYS	1	0.950	0.976	67.479	0.018	0.018	0.000	0.000	0.000	0.000
132	A	134	LEU	0	-0.007	0.011	62.339	0.001	0.001	0.000	0.000	0.000	0.000
133	A	135	HIS	0	-0.013	-0.029	66.638	0.000	0.000	0.000	0.000	0.000	0.000
134	A	136	GLU	-1	-0.925	-0.940	68.239	-0.016	-0.016	0.000	0.000	0.000	0.000
135	A	137	LEU	0	-0.020	-0.030	67.529	0.001	0.001	0.000	0.000	0.000	0.000
136	A	138	GLN	0	-0.023	-0.009	63.383	0.001	0.001	0.000	0.000	0.000	0.000
137	A	139	GLU	-1	-0.905	-0.960	68.651	-0.018	-0.018	0.000	0.000	0.000	0.000
138	A	140	LYS	1	0.902	0.950	72.149	0.015	0.015	0.000	0.000	0.000	0.000
139	A	141	LEU	0	-0.019	-0.013	68.354	0.001	0.001	0.000	0.000	0.000	0.000
140	A	142	SER	0	-0.031	0.000	70.558	0.000	0.000	0.000	0.000	0.000	0.000
141	A	143	PRO	0	0.018	0.006	71.550	0.000	0.000	0.000	0.000	0.000	0.000
142	A	144	LEU	0	0.019	0.017	72.825	0.000	0.000	0.000	0.000	0.000	0.000
143	A	145	GLY	0	0.012	-0.003	70.235	0.000	0.000	0.000	0.000	0.000	0.000
144	A	146	GLU	-1	-0.897	-0.975	70.707	-0.017	-0.017	0.000	0.000	0.000	0.000
145	A	147	GLU	-1	-0.866	-0.907	72.755	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	148	MET	0	-0.077	-0.046	71.468	0.001	0.001	0.000	0.000	0.000	0.000
147	A	149	ARG	1	0.907	0.957	66.785	0.017	0.017	0.000	0.000	0.000	0.000
148	A	150	ASP	-1	-0.841	-0.906	71.578	-0.014	-0.014	0.000	0.000	0.000	0.000
149	A	151	ARG	1	0.879	0.943	74.967	0.011	0.011	0.000	0.000	0.000	0.000
150	A	152	ALA	0	-0.014	-0.005	70.684	0.000	0.000	0.000	0.000	0.000	0.000
151	A	153	ARG	1	0.948	0.958	68.954	0.014	0.014	0.000	0.000	0.000	0.000
152	A	154	ALA	0	0.035	0.036	73.234	0.000	0.000	0.000	0.000	0.000	0.000
153	A	155	HIS	0	-0.054	-0.044	74.410	0.001	0.001	0.000	0.000	0.000	0.000
154	A	156	VAL	0	0.002	0.007	70.185	0.001	0.001	0.000	0.000	0.000	0.000
155	A	157	ASP	-1	-0.915	-0.963	73.401	-0.011	-0.011	0.000	0.000	0.000	0.000
156	A	158	ALA	0	-0.010	-0.002	75.792	0.000	0.000	0.000	0.000	0.000	0.000
157	A	159	LEU	0	0.006	0.011	72.220	0.000	0.000	0.000	0.000	0.000	0.000
158	A	160	ARG	1	0.933	0.961	72.738	0.011	0.011	0.000	0.000	0.000	0.000
159	A	161	THR	0	-0.034	-0.019	75.058	0.000	0.000	0.000	0.000	0.000	0.000
160	A	162	HIS	0	-0.008	-0.011	78.708	0.000	0.000	0.000	0.000	0.000	0.000
161	A	163	LEU	0	-0.002	-0.011	73.253	0.000	0.000	0.000	0.000	0.000	0.000
162	A	164	ALA	0	0.000	0.016	77.282	0.000	0.000	0.000	0.000	0.000	0.000
163	A	165	PRO	0	0.063	0.025	78.233	0.000	0.000	0.000	0.000	0.000	0.000
164	A	166	TYR	0	0.016	0.009	78.508	0.001	0.001	0.000	0.000	0.000	0.000
165	A	167	SER	0	-0.031	-0.012	75.046	0.000	0.000	0.000	0.000	0.000	0.000
166	A	168	ASP	-1	-0.927	-0.955	76.864	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	169	GLU	-1	-0.871	-0.937	79.579	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	170	LEU	0	-0.004	-0.012	74.958	0.000	0.000	0.000	0.000	0.000	0.000
169	A	171	ARG	1	0.965	0.983	76.275	0.006	0.006	0.000	0.000	0.000	0.000
170	A	172	GLN	0	-0.037	-0.024	77.573	0.000	0.000	0.000	0.000	0.000	0.000
171	A	173	ARG	1	0.866	0.937	80.069	0.002	0.002	0.000	0.000	0.000	0.000
172	A	174	LEU	0	-0.023	0.000	73.566	0.000	0.000	0.000	0.000	0.000	0.000
173	A	175	ALA	0	0.019	0.004	78.082	0.000	0.000	0.000	0.000	0.000	0.000
174	A	176	ALA	0	0.027	0.012	79.557	0.000	0.000	0.000	0.000	0.000	0.000
175	A	177	ARG	1	0.926	0.960	79.065	0.001	0.001	0.000	0.000	0.000	0.000
176	A	178	LEU	0	-0.004	-0.005	74.874	0.000	0.000	0.000	0.000	0.000	0.000
177	A	179	GLU	-1	-0.876	-0.944	78.959	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	180	ALA	0	-0.047	-0.011	82.159	0.000	0.000	0.000	0.000	0.000	0.000
179	A	181	LEU	0	-0.065	-0.026	77.131	0.000	0.000	0.000	0.000	0.000	0.000
180	A	182	LYS	1	0.860	0.952	80.672	0.004	0.004	0.000	0.000	0.000	0.000

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