FMO DATABASE

FMODB ID: 534YZ

Calculation Name: 3FFV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3FFV

Chain ID: A

ChEMBL ID:

UniProt ID: P0A8U0

Base Structure: X-ray

Registration Date: 2023-06-19

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	-2006736.391887
FMO2-HF: Nuclear repulsion	1934070.971865
FMO2-HF: Total energy	-72665.420023
FMO2-MP2: Total energy	-72877.741565

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:1:MET)

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

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.
-0.469	1.059	-0.021	-0.568	-0.939	-0.001

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.070 / q_NPA : -0.050

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	3	ASP	-1	-0.817	-0.911	3.823	1.754	3.282	-0.021	-0.568	-0.939	-0.001
4	A	4	LEU	0	0.027	-0.017	6.075	-0.523	-0.523	0.000	0.000	0.000	0.000
5	A	5	THR	0	-0.029	-0.007	9.237	-0.013	-0.013	0.000	0.000	0.000	0.000
6	A	6	ALA	0	0.020	0.002	7.531	-0.044	-0.044	0.000	0.000	0.000	0.000
7	A	7	GLN	0	-0.060	-0.027	9.000	-0.447	-0.447	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.041	0.025	10.565	0.082	0.082	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.025	-0.002	12.557	0.050	0.050	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.958	0.984	9.542	1.649	1.649	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.842	-0.916	14.074	-0.689	-0.689	0.000	0.000	0.000	0.000
12	A	12	PHE	0	-0.055	-0.031	16.157	0.063	0.063	0.000	0.000	0.000	0.000
13	A	13	THR	0	0.026	-0.010	16.616	0.040	0.040	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.001	-0.001	17.555	0.032	0.032	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.879	0.942	18.844	0.352	0.352	0.000	0.000	0.000	0.000
16	A	16	TYR	0	-0.018	-0.014	21.840	0.043	0.043	0.000	0.000	0.000	0.000
17	A	17	CYS	0	-0.010	-0.020	21.564	0.022	0.022	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.891	-0.935	23.226	-0.376	-0.376	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.048	-0.022	25.463	0.025	0.025	0.000	0.000	0.000	0.000
20	A	20	TRP	0	0.039	0.010	26.992	0.018	0.018	0.000	0.000	0.000	0.000
21	A	21	HIS	0	-0.019	0.007	27.605	0.019	0.019	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.975	-0.982	29.467	-0.186	-0.186	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.945	-0.971	31.486	-0.138	-0.138	0.000	0.000	0.000	0.000
24	A	24	HIS	0	-0.070	-0.042	32.273	0.015	0.015	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.800	0.912	32.346	0.182	0.182	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.034	-0.028	30.680	0.003	0.003	0.000	0.000	0.000	0.000
27	A	27	TRP	0	0.022	0.009	21.708	-0.022	-0.022	0.000	0.000	0.000	0.000
28	A	28	PRO	0	0.005	-0.008	24.440	0.021	0.021	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.005	0.003	27.599	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.042	-0.023	28.423	0.014	0.014	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.845	-0.941	30.388	-0.143	-0.143	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.986	-0.986	30.251	-0.143	-0.143	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.022	-0.008	25.334	0.001	0.001	0.000	0.000	0.000	0.000
34	A	34	TYR	0	-0.021	0.008	29.319	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	35	GLY	0	-0.008	-0.005	32.020	0.010	0.010	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.049	-0.018	26.569	0.006	0.006	0.000	0.000	0.000	0.000
37	A	37	PRO	0	-0.011	-0.010	26.795	-0.016	-0.016	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.019	-0.017	21.818	-0.013	-0.013	0.000	0.000	0.000	0.000
39	A	39	PRO	0	-0.028	-0.011	19.542	0.010	0.010	0.000	0.000	0.000	0.000
40	A	40	CYS	0	-0.034	-0.001	19.686	-0.014	-0.014	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.009	0.013	22.291	0.007	0.007	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.032	0.001	25.270	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.052	-0.044	27.592	0.016	0.016	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.009	-0.015	31.120	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.033	-0.007	33.422	0.004	0.004	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.920	-0.976	36.697	-0.130	-0.130	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.971	-0.976	37.216	-0.132	-0.132	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.059	0.034	33.251	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.038	-0.011	28.288	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	50	TYR	0	-0.007	0.010	29.105	0.001	0.001	0.000	0.000	0.000	0.000
51	A	51	TRP	0	-0.019	-0.009	20.618	-0.025	-0.025	0.000	0.000	0.000	0.000
52	A	52	GLN	0	0.009	-0.005	21.448	0.013	0.013	0.000	0.000	0.000	0.000
53	A	53	PRO	0	-0.004	0.001	16.688	0.004	0.004	0.000	0.000	0.000	0.000
54	A	54	GLN	0	-0.020	-0.001	17.031	-0.045	-0.045	0.000	0.000	0.000	0.000
55	A	55	PRO	0	-0.030	-0.030	12.669	-0.046	-0.046	0.000	0.000	0.000	0.000
56	A	56	PHE	0	0.025	0.036	11.137	0.093	0.093	0.000	0.000	0.000	0.000
57	A	57	THR	0	-0.083	-0.097	12.110	-0.103	-0.103	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.066	0.028	13.524	0.069	0.069	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.962	-0.998	11.668	-0.242	-0.242	0.000	0.000	0.000	0.000
60	A	60	GLN	0	-0.053	-0.030	6.765	-0.165	-0.165	0.000	0.000	0.000	0.000
61	A	61	ASN	0	-0.025	-0.015	8.706	0.049	0.049	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.056	0.026	11.315	-0.021	-0.021	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.022	0.002	12.180	0.083	0.083	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.055	-0.019	15.780	0.024	0.024	0.000	0.000	0.000	0.000
65	A	65	VAL	0	-0.005	-0.005	18.282	0.013	0.013	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.830	-0.913	15.511	0.237	0.237	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.892	0.952	16.810	0.035	0.035	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.058	-0.018	21.132	0.005	0.005	0.000	0.000	0.000	0.000
69	A	69	PHE	0	-0.052	-0.033	22.757	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.922	-0.960	22.444	0.177	0.177	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.076	-0.037	20.090	0.003	0.003	0.000	0.000	0.000	0.000
72	A	72	VAL	0	0.012	0.019	16.070	0.001	0.001	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.048	-0.036	15.220	0.010	0.010	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.009	-0.027	14.477	0.091	0.091	0.000	0.000	0.000	0.000
75	A	75	PRO	0	0.029	0.005	9.685	-0.080	-0.080	0.000	0.000	0.000	0.000
76	A	76	THR	0	0.028	0.010	10.670	-0.111	-0.111	0.000	0.000	0.000	0.000
77	A	77	ILE	0	0.034	0.027	12.431	-0.126	-0.126	0.000	0.000	0.000	0.000
78	A	78	HIS	0	0.014	0.012	10.178	-0.154	-0.154	0.000	0.000	0.000	0.000
79	A	79	THR	0	-0.012	0.008	7.802	-0.087	-0.087	0.000	0.000	0.000	0.000
80	A	80	PHE	0	-0.041	-0.009	9.796	-0.165	-0.165	0.000	0.000	0.000	0.000
81	A	81	TYR	0	-0.020	-0.022	13.097	-0.051	-0.051	0.000	0.000	0.000	0.000
82	A	82	THR	0	-0.024	-0.006	9.882	-0.057	-0.057	0.000	0.000	0.000	0.000
83	A	83	THR	0	-0.024	-0.019	8.978	-0.252	-0.252	0.000	0.000	0.000	0.000
84	A	84	GLN	0	-0.112	-0.081	10.029	-0.251	-0.251	0.000	0.000	0.000	0.000
85	A	85	PHE	0	-0.027	0.005	13.126	0.070	0.070	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.004	-0.037	16.653	-0.033	-0.033	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.056	0.022	19.209	0.026	0.026	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.882	-0.942	21.683	-0.234	-0.234	0.000	0.000	0.000	0.000
89	A	89	MET	0	-0.102	-0.044	18.631	-0.014	-0.014	0.000	0.000	0.000	0.000
90	A	90	HIS	0	0.066	0.052	24.245	0.021	0.021	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.002	-0.015	24.590	-0.017	-0.017	0.000	0.000	0.000	0.000
92	A	92	GLN	0	-0.040	-0.024	26.714	0.026	0.026	0.000	0.000	0.000	0.000
93	A	93	PHE	0	0.024	0.019	24.203	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	94	GLY	0	-0.025	-0.014	27.727	0.014	0.014	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.878	-0.949	30.859	-0.055	-0.055	0.000	0.000	0.000	0.000
96	A	96	ILE	0	-0.110	-0.052	29.766	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.970	0.985	29.987	0.077	0.077	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.014	-0.004	24.500	0.012	0.012	0.000	0.000	0.000	0.000
99	A	99	THR	0	0.049	0.034	25.926	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.080	-0.043	18.799	0.015	0.015	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.037	0.018	21.698	-0.017	-0.017	0.000	0.000	0.000	0.000
102	A	102	GLN	0	-0.015	-0.014	16.215	-0.103	-0.103	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.011	-0.004	16.065	0.057	0.057	0.000	0.000	0.000	0.000
104	A	104	TRP	0	0.056	0.039	18.172	-0.067	-0.067	0.000	0.000	0.000	0.000
105	A	105	SER	0	0.027	0.011	19.748	-0.015	-0.015	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.801	-0.854	17.784	-0.380	-0.380	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.936	-0.968	19.757	-0.176	-0.176	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.863	-0.943	21.984	-0.187	-0.187	0.000	0.000	0.000	0.000
109	A	109	PHE	0	0.009	0.008	14.663	0.017	0.017	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.883	0.946	19.591	0.160	0.160	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.911	0.948	21.966	0.186	0.186	0.000	0.000	0.000	0.000
112	A	112	VAL	0	0.003	0.012	18.954	0.024	0.024	0.000	0.000	0.000	0.000
113	A	113	GLN	0	0.027	-0.006	17.421	0.056	0.056	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.891	-0.940	21.189	-0.068	-0.068	0.000	0.000	0.000	0.000
115	A	115	ASN	0	0.009	0.000	24.703	0.027	0.027	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.008	0.005	19.212	0.020	0.020	0.000	0.000	0.000	0.000
117	A	117	ILE	0	0.011	0.010	22.716	0.024	0.024	0.000	0.000	0.000	0.000
118	A	118	GLY	0	-0.012	-0.003	24.932	0.014	0.014	0.000	0.000	0.000	0.000
119	A	119	HIS	0	-0.037	-0.015	24.931	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.044	0.019	21.923	0.013	0.013	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.003	0.005	26.602	0.013	0.013	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.057	-0.022	29.554	0.005	0.005	0.000	0.000	0.000	0.000
123	A	123	GLN	0	0.040	0.004	26.821	0.012	0.012	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.985	1.015	29.341	-0.091	-0.091	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.914	0.958	31.046	-0.016	-0.016	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.032	-0.012	33.903	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.875	0.941	32.937	-0.070	-0.070	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.035	-0.016	31.201	0.004	0.004	0.000	0.000	0.000	0.000
129	A	129	PRO	0	0.008	0.000	28.291	0.004	0.004	0.000	0.000	0.000	0.000
130	A	130	PRO	0	0.026	0.029	24.075	-0.012	-0.012	0.000	0.000	0.000	0.000
131	A	131	THR	0	-0.059	-0.062	23.157	0.020	0.020	0.000	0.000	0.000	0.000
132	A	132	LEU	0	0.030	0.019	18.125	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	133	PHE	0	0.039	0.017	21.366	0.004	0.004	0.000	0.000	0.000	0.000
134	A	134	ILE	0	-0.028	-0.013	18.607	-0.011	-0.011	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.031	0.011	21.263	-0.030	-0.030	0.000	0.000	0.000	0.000
136	A	136	THR	0	0.032	0.031	24.368	0.016	0.016	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.045	-0.039	28.060	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.861	-0.923	31.158	-0.085	-0.085	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.958	-0.985	34.708	-0.035	-0.035	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.908	-0.960	34.374	-0.037	-0.037	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.030	-0.022	34.146	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.847	-0.902	31.970	0.008	0.008	0.000	0.000	0.000	0.000
143	A	143	VAL	0	0.015	0.010	27.160	-0.011	-0.011	0.000	0.000	0.000	0.000
144	A	144	ILE	0	-0.009	0.006	23.519	0.017	0.017	0.000	0.000	0.000	0.000
145	A	145	SER	0	0.010	-0.049	22.707	-0.024	-0.024	0.000	0.000	0.000	0.000
146	A	146	VAL	0	0.008	0.030	17.654	0.012	0.012	0.000	0.000	0.000	0.000
147	A	147	CYS	0	-0.076	-0.048	20.905	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	ASN	0	0.039	0.002	18.934	0.027	0.027	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.056	-0.006	20.487	0.033	0.033	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.027	-0.029	21.331	0.030	0.030	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.031	0.029	18.241	0.045	0.045	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.891	-0.925	19.049	0.133	0.133	0.000	0.000	0.000	0.000
153	A	153	VAL	0	0.008	0.007	20.226	-0.016	-0.016	0.000	0.000	0.000	0.000
154	A	155	LYS	1	0.946	0.992	26.072	0.004	0.004	0.000	0.000	0.000	0.000
155	A	156	GLU	-1	-0.858	-0.894	26.962	0.042	0.042	0.000	0.000	0.000	0.000
156	A	157	THR	0	-0.004	0.001	30.606	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	158	LEU	0	0.043	0.007	29.466	0.011	0.011	0.000	0.000	0.000	0.000
158	A	159	GLY	0	-0.011	-0.011	32.975	0.000	0.000	0.000	0.000	0.000	0.000
159	A	160	THR	0	-0.039	-0.016	34.380	0.005	0.005	0.000	0.000	0.000	0.000
160	A	161	ARG	1	0.853	0.897	33.575	-0.067	-0.067	0.000	0.000	0.000	0.000
161	A	162	LYS	1	0.889	0.964	33.199	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	163	ARG	1	0.888	0.933	28.060	-0.066	-0.066	0.000	0.000	0.000	0.000
163	A	164	THR	0	-0.014	-0.008	30.303	0.001	0.001	0.000	0.000	0.000	0.000
164	A	165	HIS	0	-0.046	-0.027	24.308	-0.015	-0.015	0.000	0.000	0.000	0.000
165	A	166	LEU	0	-0.059	-0.020	25.633	-0.010	-0.010	0.000	0.000	0.000	0.000
166	A	167	ALA	0	0.042	0.018	22.045	-0.012	-0.012	0.000	0.000	0.000	0.000
167	A	168	SER	0	-0.017	-0.023	20.251	0.019	0.019	0.000	0.000	0.000	0.000
168	A	169	ASN	0	-0.031	-0.007	16.487	0.005	0.005	0.000	0.000	0.000	0.000
169	A	170	LEU	0	0.049	0.022	14.100	-0.028	-0.028	0.000	0.000	0.000	0.000
170	A	171	ALA	0	0.041	0.023	13.544	-0.062	-0.062	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.869	-0.930	15.585	0.052	0.052	0.000	0.000	0.000	0.000
172	A	173	PHE	0	0.031	0.004	18.760	-0.032	-0.032	0.000	0.000	0.000	0.000
173	A	174	LEU	0	0.019	0.006	15.091	-0.020	-0.020	0.000	0.000	0.000	0.000
174	A	175	ASN	0	-0.015	-0.020	15.541	-0.097	-0.097	0.000	0.000	0.000	0.000
175	A	176	GLN	0	-0.055	-0.017	19.431	-0.016	-0.016	0.000	0.000	0.000	0.000
176	A	177	LEU	0	-0.053	0.002	20.985	0.006	0.006	0.000	0.000	0.000	0.000
177	A	178	LYS	1	0.936	0.979	23.507	0.091	0.091	0.000	0.000	0.000	0.000
178	A	179	PRO	0	0.024	0.010	24.232	0.011	0.011	0.000	0.000	0.000	0.000
179	A	180	LEU	0	-0.046	-0.013	26.545	0.018	0.018	0.000	0.000	0.000	0.000
180	A	181	LEU	0	0.029	0.021	29.114	-0.003	-0.003	0.000	0.000	0.000	0.000

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