FMO DATABASE

FMODB ID: VR9V1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2014433.746325
FMO2-HF: Nuclear repulsion	1941767.200248
FMO2-HF: Total energy	-72666.546077
FMO2-MP2: Total energy	-72878.896297

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.
-1.314	0.861	-0.02	-0.965	-1.189	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 : -0.042 / q_NPA : -0.022

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	-0.778	-0.863	3.749	-0.148	2.027	-0.020	-0.965	-1.189	0.001
4	A	4	LEU	0	0.034	-0.003	5.977	-0.086	-0.086	0.000	0.000	0.000	0.000
5	A	5	THR	0	-0.061	-0.041	8.888	0.281	0.281	0.000	0.000	0.000	0.000
6	A	6	ALA	0	0.016	0.008	6.862	0.101	0.101	0.000	0.000	0.000	0.000
7	A	7	GLN	0	-0.079	-0.044	8.811	-0.269	-0.269	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.020	0.011	10.440	0.194	0.194	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.012	0.004	12.197	0.122	0.122	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.928	0.986	8.703	1.950	1.950	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.830	-0.908	13.915	-1.096	-1.096	0.000	0.000	0.000	0.000
12	A	12	PHE	0	-0.069	-0.043	16.024	0.109	0.109	0.000	0.000	0.000	0.000
13	A	13	THR	0	0.026	-0.012	16.243	0.076	0.076	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.000	0.015	17.684	0.059	0.059	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.885	0.936	18.445	0.652	0.652	0.000	0.000	0.000	0.000
16	A	16	TYR	0	-0.020	-0.009	21.635	0.057	0.057	0.000	0.000	0.000	0.000
17	A	17	CYS	0	-0.022	-0.021	21.215	0.040	0.040	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.907	-0.954	22.557	-0.501	-0.501	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.049	-0.029	25.266	0.035	0.035	0.000	0.000	0.000	0.000
20	A	20	TRP	0	0.042	0.014	26.248	0.030	0.030	0.000	0.000	0.000	0.000
21	A	21	HIS	0	0.003	0.015	27.529	0.024	0.024	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.924	-0.966	29.278	-0.254	-0.254	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.955	-0.956	31.381	-0.204	-0.204	0.000	0.000	0.000	0.000
24	A	24	HIS	0	-0.035	-0.025	31.784	0.022	0.022	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.704	0.844	32.059	0.259	0.259	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.040	-0.027	30.544	0.009	0.009	0.000	0.000	0.000	0.000
27	A	27	TRP	0	0.029	0.001	21.166	-0.026	-0.026	0.000	0.000	0.000	0.000
28	A	28	PRO	0	0.023	0.014	23.898	0.024	0.024	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.007	0.008	27.170	0.000	0.000	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.021	-0.012	28.377	0.004	0.004	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.847	-0.937	30.385	-0.185	-0.185	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.949	-0.972	29.651	-0.223	-0.223	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.012	0.005	25.072	0.001	0.001	0.000	0.000	0.000	0.000
34	A	34	TYR	0	-0.067	-0.034	29.027	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	35	GLY	0	-0.033	-0.015	32.003	0.007	0.007	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.027	-0.004	26.568	0.010	0.010	0.000	0.000	0.000	0.000
37	A	37	PRO	0	-0.023	-0.015	26.956	-0.017	-0.017	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.033	-0.007	21.733	-0.016	-0.016	0.000	0.000	0.000	0.000
39	A	39	PRO	0	-0.020	-0.016	19.717	0.011	0.011	0.000	0.000	0.000	0.000
40	A	40	CYS	0	-0.033	0.010	20.179	-0.032	-0.032	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.024	0.004	22.147	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.049	-0.009	25.247	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.049	-0.040	27.516	0.014	0.014	0.000	0.000	0.000	0.000
44	A	44	THR	0	0.014	0.004	30.880	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.031	-0.027	33.441	0.003	0.003	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.941	-0.988	36.757	-0.141	-0.141	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.920	-0.923	37.437	-0.160	-0.160	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.033	0.027	33.279	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.025	-0.022	28.060	0.002	0.002	0.000	0.000	0.000	0.000
50	A	50	TYR	0	0.010	0.013	29.087	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	51	TRP	0	-0.031	-0.018	20.598	-0.020	-0.020	0.000	0.000	0.000	0.000
52	A	52	GLN	0	-0.010	-0.007	19.878	0.028	0.028	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.018	0.004	16.461	0.012	0.012	0.000	0.000	0.000	0.000
54	A	54	GLN	0	-0.034	-0.019	16.774	-0.037	-0.037	0.000	0.000	0.000	0.000
55	A	55	PRO	0	-0.026	-0.026	12.956	-0.085	-0.085	0.000	0.000	0.000	0.000
56	A	56	PHE	0	0.017	0.032	11.151	0.078	0.078	0.000	0.000	0.000	0.000
57	A	57	THR	0	-0.088	-0.077	12.612	-0.049	-0.049	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.081	0.039	13.961	0.034	0.034	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.859	-0.915	12.120	-0.122	-0.122	0.000	0.000	0.000	0.000
60	A	60	GLN	0	-0.035	-0.013	7.307	-0.045	-0.045	0.000	0.000	0.000	0.000
61	A	61	ASN	0	-0.061	-0.039	8.348	-0.013	-0.013	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.056	0.016	10.901	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.039	0.010	12.148	0.011	0.011	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.066	-0.018	15.274	0.035	0.035	0.000	0.000	0.000	0.000
65	A	65	VAL	0	0.021	0.013	17.958	0.015	0.015	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.805	-0.908	15.027	0.099	0.099	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.748	0.842	15.635	0.053	0.053	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.031	-0.003	20.813	0.006	0.006	0.000	0.000	0.000	0.000
69	A	69	PHE	0	-0.049	-0.031	22.561	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.863	-0.919	22.143	0.093	0.093	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.058	-0.030	19.197	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	72	VAL	0	0.015	0.018	15.400	0.015	0.015	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.028	-0.012	13.955	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.000	-0.012	13.784	0.045	0.045	0.000	0.000	0.000	0.000
75	A	75	PRO	0	0.010	-0.004	8.737	-0.079	-0.079	0.000	0.000	0.000	0.000
76	A	76	THR	0	0.027	0.018	9.837	-0.121	-0.121	0.000	0.000	0.000	0.000
77	A	77	ILE	0	0.033	0.010	11.822	-0.121	-0.121	0.000	0.000	0.000	0.000
78	A	78	HIS	0	-0.006	0.007	9.411	-0.118	-0.118	0.000	0.000	0.000	0.000
79	A	79	THR	0	0.014	0.009	6.695	-0.027	-0.027	0.000	0.000	0.000	0.000
80	A	80	PHE	0	-0.026	-0.002	8.958	-0.124	-0.124	0.000	0.000	0.000	0.000
81	A	81	TYR	0	-0.013	-0.024	12.321	-0.039	-0.039	0.000	0.000	0.000	0.000
82	A	82	THR	0	-0.010	-0.012	9.339	-0.038	-0.038	0.000	0.000	0.000	0.000
83	A	83	THR	0	-0.025	-0.012	8.458	-0.246	-0.246	0.000	0.000	0.000	0.000
84	A	84	GLN	0	-0.098	-0.077	9.529	-0.288	-0.288	0.000	0.000	0.000	0.000
85	A	85	PHE	0	-0.024	0.006	12.693	0.063	0.063	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.024	-0.018	16.254	-0.046	-0.046	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.059	0.026	18.913	0.032	0.032	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.869	-0.943	21.351	-0.359	-0.359	0.000	0.000	0.000	0.000
89	A	89	MET	0	-0.078	-0.037	18.048	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	90	HIS	0	0.041	0.047	23.539	0.000	0.000	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.000	-0.017	24.215	-0.021	-0.021	0.000	0.000	0.000	0.000
92	A	92	GLN	0	-0.024	-0.034	26.300	0.030	0.030	0.000	0.000	0.000	0.000
93	A	93	PHE	0	-0.001	0.002	23.161	-0.024	-0.024	0.000	0.000	0.000	0.000
94	A	94	GLY	0	-0.003	-0.001	27.048	0.022	0.022	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.896	-0.946	30.129	-0.172	-0.172	0.000	0.000	0.000	0.000
96	A	96	ILE	0	-0.070	-0.038	29.126	0.007	0.007	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.948	0.982	28.965	0.167	0.167	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.031	-0.009	24.029	0.012	0.012	0.000	0.000	0.000	0.000
99	A	99	THR	0	0.026	0.010	25.425	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.064	-0.029	18.064	0.009	0.009	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.029	0.018	20.796	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	102	GLN	0	-0.031	-0.022	15.724	-0.121	-0.121	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.036	-0.029	15.452	0.065	0.065	0.000	0.000	0.000	0.000
104	A	104	TRP	0	0.052	0.033	18.156	-0.057	-0.057	0.000	0.000	0.000	0.000
105	A	105	SER	0	0.026	-0.008	20.117	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.808	-0.886	17.680	-0.328	-0.328	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.797	-0.876	19.680	-0.154	-0.154	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.793	-0.867	21.779	-0.233	-0.233	0.000	0.000	0.000	0.000
109	A	109	PHE	0	-0.002	0.004	13.857	0.007	0.007	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.760	0.860	19.193	0.172	0.172	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.826	0.893	21.628	0.207	0.207	0.000	0.000	0.000	0.000
112	A	112	VAL	0	0.016	0.022	18.404	0.021	0.021	0.000	0.000	0.000	0.000
113	A	113	GLN	0	0.054	0.017	16.198	0.054	0.054	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.848	-0.919	20.569	-0.103	-0.103	0.000	0.000	0.000	0.000
115	A	115	ASN	0	-0.043	-0.034	24.237	0.025	0.025	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.010	0.006	18.554	0.017	0.017	0.000	0.000	0.000	0.000
117	A	117	ILE	0	0.011	0.012	22.344	0.022	0.022	0.000	0.000	0.000	0.000
118	A	118	GLY	0	-0.003	0.002	24.417	0.014	0.014	0.000	0.000	0.000	0.000
119	A	119	HIS	0	-0.042	-0.020	24.178	0.010	0.010	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.043	0.022	21.189	0.014	0.014	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.004	-0.004	25.878	0.016	0.016	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.025	-0.009	28.914	0.012	0.012	0.000	0.000	0.000	0.000
123	A	123	GLN	0	0.022	0.002	25.901	0.013	0.013	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.852	0.925	26.439	-0.038	-0.038	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.889	0.937	30.165	0.044	0.044	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.028	-0.013	33.243	0.005	0.005	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.891	0.963	32.364	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.040	-0.001	30.290	0.001	0.001	0.000	0.000	0.000	0.000
129	A	129	PRO	0	0.022	0.003	27.665	0.006	0.006	0.000	0.000	0.000	0.000
130	A	130	PRO	0	0.021	0.029	23.318	-0.013	-0.013	0.000	0.000	0.000	0.000
131	A	131	THR	0	-0.088	-0.071	22.272	0.007	0.007	0.000	0.000	0.000	0.000
132	A	132	LEU	0	0.027	0.013	17.110	0.007	0.007	0.000	0.000	0.000	0.000
133	A	133	PHE	0	0.050	0.027	20.371	-0.015	-0.015	0.000	0.000	0.000	0.000
134	A	134	ILE	0	-0.038	-0.014	17.755	-0.019	-0.019	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.020	0.011	20.414	-0.032	-0.032	0.000	0.000	0.000	0.000
136	A	136	THR	0	0.039	0.031	23.637	0.020	0.020	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.055	-0.045	27.337	-0.013	-0.013	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.876	-0.923	30.451	-0.155	-0.155	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.875	-0.940	33.732	-0.132	-0.132	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.928	-0.966	33.843	-0.096	-0.096	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.011	-0.003	33.943	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.772	-0.856	30.964	-0.099	-0.099	0.000	0.000	0.000	0.000
143	A	143	VAL	0	0.000	0.003	26.327	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	144	ILE	0	0.005	-0.003	22.832	0.014	0.014	0.000	0.000	0.000	0.000
145	A	145	SER	0	0.024	-0.017	21.792	-0.024	-0.024	0.000	0.000	0.000	0.000
146	A	146	VAL	0	0.025	0.025	16.529	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	CYS	0	-0.059	-0.039	19.882	0.037	0.037	0.000	0.000	0.000	0.000
148	A	148	ASN	0	0.025	-0.010	18.006	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.058	-0.024	19.545	0.029	0.029	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.055	-0.061	20.745	0.025	0.025	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.028	0.019	17.273	0.021	0.021	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.866	-0.879	17.862	-0.103	-0.103	0.000	0.000	0.000	0.000
153	A	153	VAL	0	0.000	0.001	18.999	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	155	LYS	1	0.900	0.957	24.999	0.131	0.131	0.000	0.000	0.000	0.000
155	A	156	GLU	-1	-0.826	-0.879	26.162	-0.084	-0.084	0.000	0.000	0.000	0.000
156	A	157	THR	0	-0.006	-0.006	29.864	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	158	LEU	0	0.050	0.035	28.544	0.013	0.013	0.000	0.000	0.000	0.000
158	A	159	GLY	0	-0.004	-0.006	32.235	0.004	0.004	0.000	0.000	0.000	0.000
159	A	160	THR	0	-0.052	-0.035	33.672	0.010	0.010	0.000	0.000	0.000	0.000
160	A	161	ARG	1	0.856	0.888	32.748	0.011	0.011	0.000	0.000	0.000	0.000
161	A	162	LYS	1	0.792	0.901	32.624	0.098	0.098	0.000	0.000	0.000	0.000
162	A	163	ARG	1	0.874	0.920	27.355	0.057	0.057	0.000	0.000	0.000	0.000
163	A	164	THR	0	-0.029	-0.013	29.451	0.010	0.010	0.000	0.000	0.000	0.000
164	A	165	HIS	0	-0.036	-0.031	23.759	-0.023	-0.023	0.000	0.000	0.000	0.000
165	A	166	LEU	0	-0.041	-0.010	24.620	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	167	ALA	0	0.027	0.017	21.342	-0.014	-0.014	0.000	0.000	0.000	0.000
167	A	168	SER	0	-0.008	-0.041	20.117	0.025	0.025	0.000	0.000	0.000	0.000
168	A	169	ASN	0	-0.042	-0.013	15.940	-0.030	-0.030	0.000	0.000	0.000	0.000
169	A	170	LEU	0	0.044	0.022	13.435	-0.022	-0.022	0.000	0.000	0.000	0.000
170	A	171	ALA	0	0.071	0.037	12.829	-0.048	-0.048	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.873	-0.906	14.751	-0.261	-0.261	0.000	0.000	0.000	0.000
172	A	173	PHE	0	0.028	0.001	18.397	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	174	LEU	0	0.007	0.005	14.208	0.010	0.010	0.000	0.000	0.000	0.000
174	A	175	ASN	0	-0.005	-0.013	14.879	-0.045	-0.045	0.000	0.000	0.000	0.000
175	A	176	GLN	0	-0.026	-0.006	18.876	0.030	0.030	0.000	0.000	0.000	0.000
176	A	177	LEU	0	-0.030	0.020	19.816	0.038	0.038	0.000	0.000	0.000	0.000
177	A	178	LYS	1	0.869	0.937	22.840	0.281	0.281	0.000	0.000	0.000	0.000
178	A	179	PRO	0	0.034	0.011	24.076	0.018	0.018	0.000	0.000	0.000	0.000
179	A	180	LEU	0	-0.044	-0.009	26.227	0.021	0.021	0.000	0.000	0.000	0.000
180	A	181	LEU	0	0.024	0.026	28.943	0.005	0.005	0.000	0.000	0.000	0.000

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